1-tert-butyl-3-cyclopentyl-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 485650
• Molecular Formular: C13H23N3S
• Molecular Mass: 253.40682
• Monoisotopic Mass: 253.16126875
• SMILES: n1n(c(nc1C1CCCC1)CSC)C(C)(C)C
• Canonical SMILES: CSCc1nc(nn1C(C)(C)C)C1CCCC1
• InChI: InChI=1S/C13H23N3S/c1-13(2,3)16-11(9-17-4)14-12(15-16)10-7-5-6-8-10/h10H,5-9H2,1-4H3
• InChIKey: DAXULXRWOWBLIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3-cyclopentyl-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-tert-butyl-3-cyclopentyl-5-[(methylsulfanyl)methyl]-1,2,4-triazole
• Synonyms: 1-tert-butyl-3-cyclopentyl-5-[(methylthio)methyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4157488
• LogD (pH = 7.4): 3.4157786
• Log P: 3.4157789
• Molar Refractivity: 86.0876 cm^3
• Polarizability: 28.680515 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.01
• LOG S: -3.62
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4