[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methanamine

• ChemBase ID: 308107
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1n[nH]c(n1)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C8H9N5/c9-5-6-2-1-3-7(4-6)8-10-12-13-11-8/h1-4H,5,9H2,(H,10,11,12,13)
• InChIKey: CRCMTYUJTYRWAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methanamine
• Synonyms: 1-[3-(1H-tetrazol-5-yl)phenyl]methanamine

Database IDs

• CAS Number: 765877-97-2
• MDL Number: MFCD20482136

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.188159
• LogD (pH = 7.4): -1.1661165
• Log P: -1.166171
• Molar Refractivity: 61.8936 cm^3
• Polarizability: 19.024149 Å^3
• Polar Surface Area: 80.48 Å^2