(2E)-N-({4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 864299
• Molecular Formular: C15H20N4OS2
• Molecular Mass: 336.4755
• Monoisotopic Mass: 336.10785328
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1sccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CNC(=O)/C=C/c1cccs1)C
• InChI: InChI=1S/C15H20N4OS2/c1-11(2)10-22-15-18-17-13(19(15)3)9-16-14(20)7-6-12-5-4-8-21-12/h4-8,11H,9-10H2,1-3H3,(H,16,20)/b7-6+
• InChIKey: MUBZCJVMODNGNA-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-({4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-({4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-{[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.103835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8610566
• LogD (pH = 7.4): 2.861087
• Log P: 2.8610873
• Molar Refractivity: 94.7016 cm^3
• Polarizability: 35.130123 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: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -5.71
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6