N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]pent-4-enamide

• ChemBase ID: 818271
• Molecular Formular: C17H21ClN4OS
• Molecular Mass: 364.89284
• Monoisotopic Mass: 364.11245999
• SMILES: n1(c(nnc1CCNC(=O)CCC=C)SCc1cc(Cl)ccc1)C
• Canonical SMILES: C=CCCC(=O)NCCc1nnc(n1C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN4OS/c1-3-4-8-16(23)19-10-9-15-20-21-17(22(15)2)24-12-13-6-5-7-14(18)11-13/h3,5-7,11H,1,4,8-10,12H2,2H3,(H,19,23)
• InChIKey: DULHAZPMNWZELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]pent-4-enamide
• IUPAC Traditional name: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]pent-4-enamide
• Synonyms: N-(2-{5-[(3-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.309081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.195632
• LogD (pH = 7.4): 3.1956859
• Log P: 3.1956866
• Molar Refractivity: 101.6411 cm^3
• Polarizability: 38.260098 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -5.99
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 9