2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-butyl-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase ID: 597069
• Molecular Formular: C14H21N5OS2
• Molecular Mass: 339.47944
• Monoisotopic Mass: 339.11875232
• SMILES: n1c(n[nH]c1SCC(=O)N(Cc1c(ccs1)C)CCCC)N
• Canonical SMILES: CCCCN(C(=O)CSc1[nH]nc(n1)N)Cc1sccc1C
• InChI: InChI=1S/C14H21N5OS2/c1-3-4-6-19(8-11-10(2)5-7-21-11)12(20)9-22-14-16-13(15)17-18-14/h5,7H,3-4,6,8-9H2,1-2H3,(H3,15,16,17,18)
• InChIKey: BZYRBJZBDCBXBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-butyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-butyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• Synonyms: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-butyl-N-[(3-methyl-2-thienyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.448832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0349402
• LogD (pH = 7.4): 3.0349329
• Log P: 3.0349712
• Molar Refractivity: 94.0632 cm^3
• Polarizability: 34.603718 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.03
• LOG S: -4.26
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 8