3-(3-hydroxyphenyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]propanamide

• ChemBase ID: 479843
• Molecular Formular: C13H16N4O2S
• Molecular Mass: 292.35674
• Monoisotopic Mass: 292.09939677
• SMILES: n1[nH]c(cn1)SCCNC(=O)CCc1cc(O)ccc1
• Canonical SMILES: O=C(CCc1cccc(c1)O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H16N4O2S/c18-11-3-1-2-10(8-11)4-5-12(19)14-6-7-20-13-9-15-17-16-13/h1-3,8-9,18H,4-7H2,(H,14,19)(H,15,16,17)
• InChIKey: MNDAYFYWEQLQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyphenyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]propanamide
• IUPAC Traditional name: 3-(3-hydroxyphenyl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]propanamide
• Synonyms: 3-(3-hydroxyphenyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.558452
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3478919
• LogD (pH = 7.4): 1.1283214
• Log P: 1.3515826
• Molar Refractivity: 79.0152 cm^3
• Polarizability: 29.957277 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.84
• LOG S: -1.47
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 7