3-cyclopropyl-5-{[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-1,2,4-oxadiazole

• ChemBase ID: 748972
• Molecular Formular: C10H13N5OS
• Molecular Mass: 251.30812
• Monoisotopic Mass: 251.08408106
• SMILES: n1c(noc1CSc1nc(n[nH]1)CC)C1CC1
• Canonical SMILES: CCc1n[nH]c(n1)SCc1onc(n1)C1CC1
• InChI: InChI=1S/C10H13N5OS/c1-2-7-11-10(14-13-7)17-5-8-12-9(15-16-8)6-3-4-6/h6H,2-5H2,1H3,(H,11,13,14)
• InChIKey: OSNJFUOHTUVLCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.250094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7438016
• LogD (pH = 7.4): 2.6889126
• Log P: 2.7445621
• Molar Refractivity: 67.1299 cm^3
• Polarizability: 24.272453 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -2.15
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5