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

• ChemBase ID: 58557
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: c1([nH]c(nn1)C)c1cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C9H10N4/c1-6-11-9(13-12-6)7-3-2-4-8(10)5-7/h2-5H,10H2,1H3,(H,11,12,13)
• InChIKey: ZULNBCXKBBLYRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-4H-1,2,4-triazol-3-yl)aniline; 3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
• IUPAC Traditional name: 3-(5-methyl-4H-1,2,4-triazol-3-yl)aniline; 3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
• Synonyms: [3-(5-Methyl-4H-1,2,4-triazol-3-yl)phenyl]amine; 3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline; 3-(5-methyl-4H-1,2,4-triazol-3-yl)aniline

Database IDs

• MDL Number: MFCD09035013; MFCD08059833
• PubChem SID: 162063320
• PubChem CID: 23008673

CALCULATED PROPERTIES

• Acid pKa: 12.141608
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20673288
• LogD (pH = 7.4): 0.21287102
• Log P: 0.21323316
• Molar Refractivity: 63.4717 cm^3
• Polarizability: 19.43287 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 1.057

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%