Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Amines
Intermediate Tree Nodes	Primary amines
Direct Parent	2-arylethylamines
Alternative Parents	Aralkylamines Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	2-arylethylamine - Aralkylamine - Heteroaromatic compound - 1,2,4-triazole - Azole - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Hydrocarbon derivative - Primary aliphatic amine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic group.
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(non-human)

Pseudomonas aeruginosa (123386 Activities)

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

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	152.200 g/mol
XLogP3	-0.900
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	152.106 Da
Monoisotopic Mass	152.106 Da
Topological Polar Surface Area	56.700 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	138.000
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

Solution Calculators

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Reviews

Canonical Smiles	C1CC2=NN=C(N2C1)CCN
IUPAC Name	2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
InChIKey	GESFEOZCDXMGFO-UHFFFAOYSA-N
INCHI	1S/C7H12N4/c8-4-3-7-10-9-6-2-1-5-11(6)7/h1-5,8H2
Isomeric SMILES	C1CC2=NN=C(N2C1)CCN
PubChem CID	16227554
Molecular Weight	152.2

2-(6,7-Dihydro-5h-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine - ≥95% , CAS No.923131-85-5

Specifications