4-{3-cyclopropyl-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

• ChemBase ID: 655048
• Molecular Formular: C13H22N4S
• Molecular Mass: 266.40558
• Monoisotopic Mass: 266.15651772
• SMILES: n1n(c(nc1C1CC1)CSC)C1CCN(CC1)C
• Canonical SMILES: CSCc1nc(nn1C1CCN(CC1)C)C1CC1
• InChI: InChI=1S/C13H22N4S/c1-16-7-5-11(6-8-16)17-12(9-18-2)14-13(15-17)10-3-4-10/h10-11H,3-9H2,1-2H3
• InChIKey: JZDUFVIXSJRJPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-cyclopropyl-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl}-1-methylpiperidine
• IUPAC Traditional name: 4-{3-cyclopropyl-5-[(methylsulfanyl)methyl]-1,2,4-triazol-1-yl}-1-methylpiperidine
• Synonyms: 4-{3-cyclopropyl-5-[(methylthio)methyl]-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3084772
• LogD (pH = 7.4): 0.4545716
• Log P: 1.6942445
• Molar Refractivity: 88.5311 cm^3
• Polarizability: 29.47951 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.86
• LOG S: -0.87
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4