N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(thiophen-2-yl)propanamide

• ChemBase ID: 865080
• Molecular Formular: C12H16N4OS2
• Molecular Mass: 296.41164
• Monoisotopic Mass: 296.07655315
• SMILES: n1(c(nnc1)SCCNC(=O)CCc1sccc1)C
• Canonical SMILES: O=C(CCc1cccs1)NCCSc1nncn1C
• InChI: InChI=1S/C12H16N4OS2/c1-16-9-14-15-12(16)19-8-6-13-11(17)5-4-10-3-2-7-18-10/h2-3,7,9H,4-6,8H2,1H3,(H,13,17)
• InChIKey: QQBOZBIZIITFFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(thiophen-2-yl)propanamide
• IUPAC Traditional name: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(thiophen-2-yl)propanamide
• Synonyms: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-3-(2-thienyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.205999
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3842996
• LogD (pH = 7.4): 1.3844329
• Log P: 1.3844346
• Molar Refractivity: 80.3215 cm^3
• Polarizability: 29.801826 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -2.44
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7