1-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-(1-ethyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase ID: 634562
• Molecular Formular: C9H13N5O3S
• Molecular Mass: 271.29622
• Monoisotopic Mass: 271.0739103
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1nnn(c1)CC
• Canonical SMILES: CCn1nnc(c1)NC(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C9H13N5O3S/c1-2-14-5-8(12-13-14)11-9(15)10-7-3-4-18(16,17)6-7/h3-5,7H,2,6H2,1H3,(H2,10,11,15)
• InChIKey: MCPWVDVVTLGVTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(1-ethyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC Traditional name: 1-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(1-ethyl-1,2,3-triazol-4-yl)urea
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N'-(1-ethyl-1H-1,2,3-triazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.906284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.80441695
• LogD (pH = 7.4): -0.8045438
• Log P: -0.8044152
• Molar Refractivity: 77.278 cm^3
• Polarizability: 24.79987 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.75
• LOG S: -0.99
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 3