5-(p-Chlorophenyl)tetrazole - ≥97% , CAS No.16687-61-9

CAS: 16687-61-9 Cat. No.: B301160 Molecular Weight: 180.59 EC Number: 681-347-0

GRADE & PURITY ≥97%

Synonyms

1H-Tetrazole, 5-(4-chlorophenyl)- | 4-chlorophenyl tetrazole | NSC86301 | NSC-86301 | 5-(4-Chlorophenyl)-1H-tetrazole, 97% | SCHEMBL8295416 | A810785 | SCHEMBL1774400 | AKOS000297178 | HMS1364N09 | 2H-Tetrazole, 5-(4-chlorophenyl)- | DTXSID40292881 | FT-0

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1H-Tetrazole, 5-(4-chlorophenyl)- | 4-chlorophenyl tetrazole | NSC86301 | NSC-86301 | 5-(4-Chlorophenyl)-1H-tetrazole, 97% | SCHEMBL8295416 | A810785 | SCHEMBL1774400 | AKOS000297178 | HMS1364N09 | 2H-Tetrazole, 5-(4-chlorophenyl)- | DTXSID40292881 | FT-0

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504758165
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758165
• Canonical Smiles: C1=CC(=CC=C1C2=NNN=N2)Cl
• IUPAC Name: 5-(4-chlorophenyl)-2H-tetrazole
• InChIKey: BGKOVWIBDZMJPN-UHFFFAOYSA-N
• INCHI: 1S/C7H5ClN4/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
• Isomeric SMILES: C1=CC(=CC=C1C2=NNN=N2)Cl
• WGK Germany: 3
• Molecular Weight: 180.59
• Reaxy-Rn: 513572
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=513572&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: Chlorobenzenes Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group.
• External Descriptors: Not available

Data sources

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

Associated Targets(Human)

XPO1 Tclin Exportin-1 (375 Activities)

Discover Target: XPO1

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

RPA1 Tchem Replication protein A 70 kDa DNA-binding subunit (185 Activities)

Discover Target: RPA1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 180.590 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 180.02 Da
• Monoisotopic Mass: 180.02 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 146.000
• 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