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

• ChemBase ID: 268186
• Molecular Formular: C9H11N5
• Molecular Mass: 189.21714
• Monoisotopic Mass: 189.10144538
• SMILES: n1(nnnc1C)c1cc(N)ccc1C
• Canonical SMILES: Nc1ccc(c(c1)n1nnnc1C)C
• InChI: InChI=1S/C9H11N5/c1-6-3-4-8(10)5-9(6)14-7(2)11-12-13-14/h3-5H,10H2,1-2H3
• InChIKey: JDSQTSHNCFEPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12091839
• PubChem SID: 164324096
• PubChem CID: 43617285

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7681297
• LogD (pH = 7.4): 0.8175618
• Log P: 0.81823033
• Molar Refractivity: 57.1752 cm^3
• Polarizability: 20.322193 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.84

Product Information

• Purity: 95%