1-cyclohexyl-3-cyclopropyl-5-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 387985
• Molecular Formular: C14H23N3S
• Molecular Mass: 265.41752
• Monoisotopic Mass: 265.16126875
• SMILES: n1n(c(nc1C1CC1)CCSC)C1CCCCC1
• Canonical SMILES: CSCCc1nc(nn1C1CCCCC1)C1CC1
• InChI: InChI=1S/C14H23N3S/c1-18-10-9-13-15-14(11-7-8-11)16-17(13)12-5-3-2-4-6-12/h11-12H,2-10H2,1H3
• InChIKey: ILOXDGLIBKVZJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-cyclopropyl-5-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-cyclohexyl-3-cyclopropyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• Synonyms: 1-cyclohexyl-3-cyclopropyl-5-[2-(methylthio)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7764645
• LogD (pH = 7.4): 3.7768176
• Log P: 3.776822
• Molar Refractivity: 88.6952 cm^3
• Polarizability: 29.713148 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.54
• LOG S: -3.31
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5