1-butyl-3-[2-(methylsulfanyl)ethyl]-5-(propan-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 370398
• Molecular Formular: C12H23N3S
• Molecular Mass: 241.39612
• Monoisotopic Mass: 241.16126875
• SMILES: n1c(n(nc1CCSC)CCCC)C(C)C
• Canonical SMILES: CCCCn1nc(nc1C(C)C)CCSC
• InChI: InChI=1S/C12H23N3S/c1-5-6-8-15-12(10(2)3)13-11(14-15)7-9-16-4/h10H,5-9H2,1-4H3
• InChIKey: VTFWBYFMUBQFHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-[2-(methylsulfanyl)ethyl]-5-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-butyl-5-isopropyl-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• Synonyms: 1-butyl-5-isopropyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.98
• LOG S: -3.51
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 0

JChem

• Molar Refractivity: 83.3568 cm^3
• Polarizability: 27.48766 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8135664
• LogD (pH = 7.4): 3.8139818
• Log P: 3.8139873