3-methyl-5-{[4-(4H-1,2,4-triazol-4-yl)phenyl]methyl}-4H-1,2,4-triazole

• ChemBase ID: 439539
• Molecular Formular: C12H12N6
• Molecular Mass: 240.26388
• Monoisotopic Mass: 240.11234441
• SMILES: n1(cnnc1)c1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: Cc1nnc([nH]1)Cc1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C12H12N6/c1-9-15-12(17-16-9)6-10-2-4-11(5-3-10)18-7-13-14-8-18/h2-5,7-8H,6H2,1H3,(H,15,16,17)
• InChIKey: MCSXOYHAVNBFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-{[4-(4H-1,2,4-triazol-4-yl)phenyl]methyl}-4H-1,2,4-triazole
• IUPAC Traditional name: 3-methyl-5-{[4-(1,2,4-triazol-4-yl)phenyl]methyl}-4H-1,2,4-triazole
• Synonyms: 3-methyl-5-[4-(4H-1,2,4-triazol-4-yl)benzyl]-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.251939
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22555192
• LogD (pH = 7.4): -0.22258648
• Log P: -0.22249375
• Molar Refractivity: 80.9969 cm^3
• Polarizability: 25.584824 Å^3
• Polar Surface Area: 72.28 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: -0.43
• LOG S: -1.9
• Polar Surface Area: 72.28 Å^2