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

• ChemBase ID: 502647
• Molecular Formular: C16H21N7S2
• Molecular Mass: 375.51484
• Monoisotopic Mass: 375.12998571
• SMILES: c1(nn(c(n1)CSc1n(cnn1)C)C1CCCCC1)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1nn(c(n1)CSc1nncn1C)C1CCCCC1
• InChI: InChI=1S/C16H21N7S2/c1-11-18-13(8-24-11)15-19-14(9-25-16-20-17-10-22(16)2)23(21-15)12-6-4-3-5-7-12/h8,10,12H,3-7,9H2,1-2H3
• InChIKey: HGJIWEILUZCCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7656822
• LogD (pH = 7.4): 2.7658467
• Log P: 2.7658489
• Molar Refractivity: 124.225 cm^3
• Polarizability: 38.56429 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.12
• LOG S: -4.6
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5