3-{[1-butyl-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 432220
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: c1(nc(n(n1)CCCC)CC1C=CS(=O)(=O)C1)c1occc1
• Canonical SMILES: CCCCn1nc(nc1CC1C=CS(=O)(=O)C1)c1ccco1
• InChI: InChI=1S/C15H19N3O3S/c1-2-3-7-18-14(10-12-6-9-22(19,20)11-12)16-15(17-18)13-5-4-8-21-13/h4-6,8-9,12H,2-3,7,10-11H2,1H3
• InChIKey: URHOIRUKZRWIHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-butyl-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-{[2-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 1-butyl-5-[(1,1-dioxido-2,3-dihydro-3-thienyl)methyl]-3-(2-furyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.478228
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8296901
• LogD (pH = 7.4): 1.8296926
• Log P: 1.8296926
• Molar Refractivity: 106.2746 cm^3
• Polarizability: 33.13419 Å^3
• Polar Surface Area: 77.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.61
• LOG S: -2.92
• Polar Surface Area: 77.99 Å^2
• Rotatable Bonds: 6