3-methyl-5-(3-methylphenyl)-1H-1,2,4-triazole

• ChemBase ID: 267649
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1c([nH]nc1C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1[nH]nc(n1)C
• InChI: InChI=1S/C10H11N3/c1-7-4-3-5-9(6-7)10-11-8(2)12-13-10/h3-6H,1-2H3,(H,11,12,13)
• InChIKey: CCVMJBLNXASLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(3-methylphenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-methyl-5-(3-methylphenyl)-1H-1,2,4-triazole
• Synonyms: 3-methyl-5-(3-methylphenyl)-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD11215138
• PubChem SID: 164323559
• PubChem CID: 43166853

CALCULATED PROPERTIES

• Acid pKa: 11.430263
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.700605
• LogD (pH = 7.4): 2.700678
• Log P: 2.7007189
• Molar Refractivity: 63.6867 cm^3
• Polarizability: 20.057175 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.585

Product Information

• Purity: 95%