1-methyl-5-{1-[4-(methylsulfanyl)phenyl]-1H-1,2,4-triazol-5-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 408500
• Molecular Formular: C14H13N5O2S
• Molecular Mass: 315.35032
• Monoisotopic Mass: 315.07899568
• SMILES: c1(c2n(ncn2)c2ccc(SC)cc2)c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: CSc1ccc(cc1)n1ncnc1c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H13N5O2S/c1-18-7-11(13(20)17-14(18)21)12-15-8-16-19(12)9-3-5-10(22-2)6-4-9/h3-8H,1-2H3,(H,17,20,21)
• InChIKey: VNEFYFSXOWWEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-{1-[4-(methylsulfanyl)phenyl]-1H-1,2,4-triazol-5-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-methyl-5-{2-[4-(methylsulfanyl)phenyl]-1,2,4-triazol-3-yl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-methyl-5-{1-[4-(methylthio)phenyl]-1H-1,2,4-triazol-5-yl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.528701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4414935
• LogD (pH = 7.4): 1.4383534
• Log P: 1.4415338
• Molar Refractivity: 85.09 cm^3
• Polarizability: 32.151398 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -2.33
• Polar Surface Area: 85.57 Å^2
• Rotatable Bonds: 3