3-(4-methylphenyl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 60828
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1c(n[nH]c1N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(n1)N
• InChI: InChI=1S/C9H10N4/c1-6-2-4-7(5-3-6)8-11-9(10)13-12-8/h2-5H,1H3,(H3,10,11,12,13)
• InChIKey: OFNBXLBLUCECGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-1H-1,2,4-triazol-5-amine; 5-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-(4-methylphenyl)-2H-1,2,4-triazol-3-amine; 5-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
• Synonyms: 3-(4-Methylphenyl)-1H-1,2,4-triazol-5-amine; 5-(p-Tolyl)-4H-1,2,4-triazol-3-amine; 5-(4-methylphenyl)-4H-1,2,4-triazol-3-amine

Database IDs

• CAS Number: 51884-11-8
• MDL Number: MFCD00465596; MFCD00461061
• PubChem SID: 162026569
• PubChem CID: 747058

CALCULATED PROPERTIES

• Acid pKa: 10.524438
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2856791
• LogD (pH = 7.4): 1.2875246
• Log P: 1.2878398
• Molar Refractivity: 63.5455 cm^3
• Polarizability: 19.427118 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 1.674

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%