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

• ChemBase ID: 258316
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: c1(nc(n[nH]1)C)c1c(N)cccc1
• Canonical SMILES: Cc1n[nH]c(n1)c1ccccc1N
• InChI: InChI=1S/C9H10N4/c1-6-11-9(13-12-6)7-4-2-3-5-8(7)10/h2-5H,10H2,1H3,(H,11,12,13)
• InChIKey: MIFKRUNSFYRBSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11839769
• PubChem SID: 164314226
• PubChem CID: 39870501

CALCULATED PROPERTIES

• Acid pKa: 11.380049
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.418349
• LogD (pH = 7.4): 1.4201316
• Log P: 1.4201992
• Molar Refractivity: 63.3459 cm^3
• Polarizability: 19.42108 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.057

Product Information

• Purity: 95%