2-{3-[2-(methylsulfanyl)ethyl]-5-[(2-oxo-1,2-dihydropyrimidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid

• ChemBase ID: 418826
• Molecular Formular: C17H17N5O3S
• Molecular Mass: 371.41358
• Monoisotopic Mass: 371.10521043
• SMILES: n1(c(nc(n1)CCSC)Cn1c(=O)nccc1)c1c(C(=O)O)cccc1
• Canonical SMILES: CSCCc1nn(c(n1)Cn1cccnc1=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C17H17N5O3S/c1-26-10-7-14-19-15(11-21-9-4-8-18-17(21)25)22(20-14)13-6-3-2-5-12(13)16(23)24/h2-6,8-9H,7,10-11H2,1H3,(H,23,24)
• InChIKey: IXXXAHJXRUUGMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(methylsulfanyl)ethyl]-5-[(2-oxo-1,2-dihydropyrimidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid
• IUPAC Traditional name: 2-{3-[2-(methylsulfanyl)ethyl]-5-[(2-oxopyrimidin-1-yl)methyl]-1,2,4-triazol-1-yl}benzoic acid
• Synonyms: 2-{3-[2-(methylthio)ethyl]-5-[(2-oxopyrimidin-1(2H)-yl)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3727515
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.1557112
• LogD (pH = 7.4): -1.1705678
• Log P: 2.093742
• Molar Refractivity: 100.4127 cm^3
• Polarizability: 37.56911 Å^3
• Polar Surface Area: 100.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.57
• LOG S: -3.25
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 7