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

• ChemBase ID: 77182
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1(c(nnc1)c1ccc(cc1)N)C
• Canonical SMILES: Nc1ccc(cc1)c1nncn1C
• InChI: InChI=1S/C9H10N4/c1-13-6-11-12-9(13)7-2-4-8(10)5-3-7/h2-6H,10H2,1H3
• InChIKey: FUZWWFVYRMIXMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-4H-1,2,4-triazol-3-yl)aniline
• IUPAC Traditional name: 4-(4-methyl-1,2,4-triazol-3-yl)aniline
• Synonyms: 4-(4-methyl-4H-1,2,4-triazol-3-yl)aniline; 3-(4-Aminophenyl)-4-methyl-4H-1,2,4-triazole; 4-(4-Methyl-4H-1,2,4-triazol-3-yl)aniline 90%

Database IDs

• CAS Number: 690632-18-9
• MDL Number: MFCD06200885
• PubChem SID: 162042056
• PubChem CID: 2794785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30924213
• LogD (pH = 7.4): 0.31378627
• Log P: 0.3138445
• Molar Refractivity: 63.9277 cm^3
• Polarizability: 19.427385 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >250(dec.)°C; 256 - 258°C
• Hydrophobicity(logP): -2.136

Safety Information

• Storage Warning: Toxic/Flammable/Harmful

Product Information

• Purity: 90%; 95%