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

• ChemBase ID: 694558
• Molecular Formular: C18H24N6S
• Molecular Mass: 356.48836
• Monoisotopic Mass: 356.1783158
• SMILES: n1(c(nc(n1)CC(C)C)CSc1n(cnn1)C)c1cc(c(cc1)C)C
• Canonical SMILES: CC(Cc1nn(c(n1)CSc1nncn1C)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C18H24N6S/c1-12(2)8-16-20-17(10-25-18-21-19-11-23(18)5)24(22-16)15-7-6-13(3)14(4)9-15/h6-7,9,11-12H,8,10H2,1-5H3
• InChIKey: HTLRXPLZDLUPOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)-5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-(2-methylpropyl)-1,2,4-triazole
• Synonyms: 1-(3,4-dimethylphenyl)-3-isobutyl-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0749035
• LogD (pH = 7.4): 4.0750437
• Log P: 4.0750456
• Molar Refractivity: 106.4642 cm^3
• Polarizability: 39.537094 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.4
• LOG S: -4.7
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 6