3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide

• ChemBase ID: 433272
• Molecular Formular: C11H15N5OS2
• Molecular Mass: 297.3997
• Monoisotopic Mass: 297.07180213
• SMILES: n1c([nH]nc1)SCCNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C11H15N5OS2/c1-8-9(19-7-14-8)2-3-10(17)12-4-5-18-11-13-6-15-16-11/h6-7H,2-5H2,1H3,(H,12,17)(H,13,15,16)
• InChIKey: VAVQWLLSEISMMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.407519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8615096
• LogD (pH = 7.4): 0.5800838
• Log P: 0.86706555
• Molar Refractivity: 77.8094 cm^3
• Polarizability: 28.951159 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.15
• LOG S: -2.8
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7