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

• ChemBase ID: 306924
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1(nnnc1)c1c(cc(cc1)C)N
• Canonical SMILES: Cc1ccc(c(c1)N)n1cnnn1
• InChI: InChI=1S/C8H9N5/c1-6-2-3-8(7(9)4-6)13-5-10-11-12-13/h2-5H,9H2,1H3
• InChIKey: YJHGQFPDVFRCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419536

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6890206
• LogD (pH = 7.4): 0.6950877
• Log P: 0.6951656
• Molar Refractivity: 52.7345 cm^3
• Polarizability: 18.560051 Å^3
• Polar Surface Area: 69.62 Å^2