5-[1-(1,1-dioxo-1λ6-thiolan-3-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 698546
• Molecular Formular: C16H15N5O4S
• Molecular Mass: 373.3864
• Monoisotopic Mass: 373.08447499
• SMILES: c1(n(nc(n1)c1ccccc1)C1CS(=O)(=O)CC1)c1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1c1nc(nn1C1CCS(=O)(=O)C1)c1ccccc1
• InChI: InChI=1S/C16H15N5O4S/c22-15-12(8-17-16(23)19-15)14-18-13(10-4-2-1-3-5-10)20-21(14)11-6-7-26(24,25)9-11/h1-5,8,11H,6-7,9H2,(H2,17,19,22,23)
• InChIKey: PRHRNOQVZBAOJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-phenyl-1H-1,2,4-triazol-5-yl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.527981
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.49639234
• LogD (pH = 7.4): 0.49323836
• Log P: 0.496433
• Molar Refractivity: 113.9382 cm^3
• Polarizability: 36.31608 Å^3
• Polar Surface Area: 123.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.11
• LOG S: -3.33
• Polar Surface Area: 130.57 Å^2
• Rotatable Bonds: 3