4-(1H-1,2,3,4-tetrazol-1-yl)benzene-1,2-diamine

• ChemBase ID: 308512
• Molecular Formular: C7H8N6
• Molecular Mass: 176.17862
• Monoisotopic Mass: 176.08104429
• SMILES: n1(nnnc1)c1cc(c(cc1)N)N
• Canonical SMILES: Nc1ccc(cc1N)n1cnnn1
• InChI: InChI=1S/C7H8N6/c8-6-2-1-5(3-7(6)9)13-4-10-11-12-13/h1-4H,8-9H2
• InChIKey: GVEGLPUNQUIOEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3,4-tetrazol-1-yl)benzene-1,2-diamine
• IUPAC Traditional name: 4-(1,2,3,4-tetrazol-1-yl)benzene-1,2-diamine
• Synonyms: 4-(1H-tetrazol-1-yl)-1,2-benzenediamine

Database IDs

• CAS Number: 944663-31-4
• MDL Number: MFCD07432852

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.67436576
• LogD (pH = 7.4): -0.6475349
• Log P: -0.64718175
• Molar Refractivity: 52.3937 cm^3
• Polarizability: 17.946272 Å^3
• Polar Surface Area: 95.64 Å^2