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

• ChemBase ID: 254836
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1(nnnc1)c1c(cc(cc1)N)C
• Canonical SMILES: Nc1ccc(c(c1)C)n1cnnn1
• InChI: InChI=1S/C8H9N5/c1-6-4-7(9)2-3-8(6)13-5-10-11-12-13/h2-5H,9H2,1H3
• InChIKey: SSVSIXSYXPJJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09048464
• PubChem SID: 164310746
• PubChem CID: 16776027

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64613366
• LogD (pH = 7.4): 0.6945122
• Log P: 0.6951656
• Molar Refractivity: 52.7345 cm^3
• Polarizability: 18.557028 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.871

Product Information

• Purity: 95%