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

• ChemBase ID: 250554
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: [nH]1c(nnc1N)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)c1nnc([nH]1)N
• InChI: InChI=1S/C10H12N4/c1-6-3-4-8(7(2)5-6)9-12-10(11)14-13-9/h3-5H,1-2H3,(H3,11,12,13,14)
• InChIKey: YHTHMFVYJZWWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dimethylphenyl)-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-(2,4-dimethylphenyl)-4H-1,2,4-triazol-3-amine
• Synonyms: 5-(2,4-dimethylphenyl)-4H-1,2,4-triazol-3-amine

Database IDs

• MDL Number: MFCD05182397
• PubChem SID: 164306464
• PubChem CID: 4328391

CALCULATED PROPERTIES

• Acid pKa: 10.534743
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7990721
• LogD (pH = 7.4): 1.8009523
• Log P: 1.8012612
• Molar Refractivity: 68.5867 cm^3
• Polarizability: 21.192326 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 1.873

Product Information

• Purity: 95%