4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)aniline

• ChemBase ID: 25033
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1(nnnc1C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C8H9N5/c1-6-10-11-12-13(6)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3
• InChIKey: NWSABTXLPRLZII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)aniline
• IUPAC Traditional name: 4-(5-methyl-1,2,3,4-tetrazol-1-yl)aniline
• Synonyms: 4-(5-Methyl-1H-tetrazol-1-yl)aniline

Database IDs

• CAS Number: 64170-55-4
• MDL Number: MFCD00490014
• PubChem SID: 160988340
• PubChem CID: 2827922

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27018648
• LogD (pH = 7.4): 0.30435523
• Log P: 0.30480894
• Molar Refractivity: 52.134 cm^3
• Polarizability: 18.554956 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false