2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase ID: 761823
• Molecular Formular: C13H19N5O2S2
• Molecular Mass: 341.45226
• Monoisotopic Mass: 341.09801687
• SMILES: n1c(n[nH]c1SCC(=O)N(Cc1cscc1)C(CO)CC)N
• Canonical SMILES: CCC(N(C(=O)CSc1[nH]nc(n1)N)Cc1cscc1)CO
• InChI: InChI=1S/C13H19N5O2S2/c1-2-10(6-19)18(5-9-3-4-21-7-9)11(20)8-22-13-15-12(14)16-17-13/h3-4,7,10,19H,2,5-6,8H2,1H3,(H3,14,15,16,17)
• InChIKey: ZJJOFEHTIYDNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)acetamide
• Synonyms: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-[1-(hydroxymethyl)propyl]-N-(3-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4487295
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3141758
• LogD (pH = 7.4): 1.3141686
• Log P: 1.3142068
• Molar Refractivity: 90.5994 cm^3
• Polarizability: 33.512306 Å^3
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.57
• LOG S: -3.04
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 8