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

• ChemBase ID: 267379
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1c([nH]nc1C)c1c(C)cccc1
• Canonical SMILES: Cc1n[nH]c(n1)c1ccccc1C
• InChI: InChI=1S/C10H11N3/c1-7-5-3-4-6-9(7)10-11-8(2)12-13-10/h3-6H,1-2H3,(H,11,12,13)
• InChIKey: OQGCXQCOHCHBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11215058
• PubChem SID: 164323289
• PubChem CID: 21824550

CALCULATED PROPERTIES

• Acid pKa: 11.433978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7006025
• LogD (pH = 7.4): 2.7006786
• Log P: 2.7007189
• Molar Refractivity: 63.6867 cm^3
• Polarizability: 20.057144 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.285

Product Information

• Purity: 95%