3,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,2-oxazole-4-carboxamide

• ChemBase ID: 324940
• Molecular Formular: C10H13N5O2S
• Molecular Mass: 267.30752
• Monoisotopic Mass: 267.07899568
• SMILES: c1(c(onc1C)C)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(c1c(C)noc1C)NCCSc1[nH]ncn1
• InChI: InChI=1S/C10H13N5O2S/c1-6-8(7(2)17-15-6)9(16)11-3-4-18-10-12-5-13-14-10/h5H,3-4H2,1-2H3,(H,11,16)(H,12,13,14)
• InChIKey: VSJJARHMPPBINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1,2-oxazole-4-carboxamide
• Synonyms: 3,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-4-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4075117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20997404
• LogD (pH = 7.4): -0.071772605
• Log P: 0.21520601
• Molar Refractivity: 70.6022 cm^3
• Polarizability: 25.083464 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -3.27
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5