9-Phenylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine , CAS No.P668258

CAS: P668258 Cat. No.: P668258 Molecular Weight: 252.3

COA

Skip to the end of the images gallery

9-Phenylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine - CAS No(P668258) by Aladdin Scientific

Skip to the beginning of the images gallery

AVAILABLE TO ORDER

Synonyms

MLS000111874 | 9-phenylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine | SMR000107793 | NSC623518 | ChemDiv3_002735 | Cambridge id 6678991 | cid_360857 | BDBM37941 | HMS1480M07 | HMS2405D04 | CCG-18897 | AKOS000643697 | NSC-623518 | WAY-311752 | NCI60_00696

Storage

Room temperature

Specifications Product Properties Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

🧪

Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms

MLS000111874 | 9-phenylthieno[3, 2-e][1, 2, 4]triazolo[4, 3-c]pyrimidine | SMR000107793 | NSC623518 | ChemDiv3_002735 | Cambridge id 6678991 | cid_360857 | BDBM37941 | HMS1480M07 | HMS2405D04 | CCG-18897 | AKOS000643697 | NSC-623518 | WAY-311752 | NCI60_00696

Storage

Room temperature

Product Properties

ALogP	3.5

Names and Identifiers

Canonical Smiles	C1=CC=C(C=C1)C2=CSC3=C2C4=NN=CN4C=N3
IUPAC Name	12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
InChIKey	IHYCWHDELTTWEI-UHFFFAOYSA-N
INCHI	1S/C13H8N4S/c1-2-4-9(5-3-1)10-6-18-13-11(10)12-16-15-8-17(12)7-14-13/h1-8H
Isomeric SMILES	C1=CC=C(C=C1)C2=CSC3=C2C4=NN=CN4C=N3
Molecular Weight	252.3
Reaxy-Rn	4477673
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4477673&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Triazolopyrimidines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Triazolopyrimidines
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Triazolopyrimidines
Alternative Parents	Thienopyrimidines Pyrimidines and pyrimidine derivatives Benzene and substituted derivatives Triazoles Thiophenes Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Thienopyrimidine - Triazolopyrimidine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Azole - Thiophene - Triazole - 1,2,4-triazole - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)

Discover Target: CYP1A2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

Discover Target: ALOX15B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ATM Tchem Serine-protein kinase ATM (4198 Activities)

Discover Target: ATM

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ACHN (49357 Activities)

Molecular Weight	252.300 g/mol
XLogP3	3.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	252.047 Da
Monoisotopic Mass	252.047 Da
Topological Polar Surface Area	71.300 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	307.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1