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

• ChemBase ID: 372778
• Molecular Formular: C14H16N6
• Molecular Mass: 268.31704
• Monoisotopic Mass: 268.14364454
• SMILES: n1nc(cn1Cc1nc([nH]n1)C)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1[nH]nc(n1)Cn1nnc(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C14H16N6/c1-9-4-5-12(6-10(9)2)13-7-20(19-17-13)8-14-15-11(3)16-18-14/h4-7H,8H2,1-3H3,(H,15,16,18)
• InChIKey: QAJIMMSRPSFVBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.138381
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9244726
• LogD (pH = 7.4): 2.9240704
• Log P: 2.9248452
• Molar Refractivity: 89.5905 cm^3
• Polarizability: 29.780752 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -2.64
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3