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

• ChemBase ID: 30332
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: c1(n(cnn1)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1nncn1C
• InChI: InChI=1S/C9H10N4/c1-13-6-11-12-9(13)7-3-2-4-8(10)5-7/h2-6H,10H2,1H3
• InChIKey: YSSZZGGTNQQAPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-4H-1,2,4-triazol-3-yl)aniline
• IUPAC Traditional name: 3-(4-methyl-1,2,4-triazol-3-yl)aniline
• Synonyms: 3-(4-Methyl-4H-[1,2,4]triazol-3-yl)-phenylamine; 3-(4-methyl-4H-1,2,4-triazol-3-yl)aniline; 3-(3-Aminophenyl)-4-methyl-4H-1,2,4-triazole; 3-(4-Methyl-4H-1,2,4-triazol-3-yl)aniline 97%

Database IDs

• CAS Number: 252928-74-8
• MDL Number: MFCD02853082
• PubChem SID: 160993639
• PubChem CID: 599521

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30884692
• LogD (pH = 7.4): 0.31378123
• Log P: 0.3138445
• Molar Refractivity: 63.9277 cm^3
• Polarizability: 19.4319 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C; 158-159°C
• Hydrophobicity(logP): -0.089

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%