N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 730981
• Molecular Formular: C14H17N5O2S
• Molecular Mass: 319.38208
• Monoisotopic Mass: 319.11029581
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)c1ncn[nH]1
• Canonical SMILES: CCNC(=O)c1c(sc2c1CCCC2)NC(=O)c1ncn[nH]1
• InChI: InChI=1S/C14H17N5O2S/c1-2-15-12(20)10-8-5-3-4-6-9(8)22-14(10)18-13(21)11-16-7-17-19-11/h7H,2-6H2,1H3,(H,15,20)(H,18,21)(H,16,17,19)
• InChIKey: NSNKFHFJKVUFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-{3-[(ethylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.865305
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.521445
• LogD (pH = 7.4): 1.3896164
• Log P: 2.6725957
• Molar Refractivity: 86.3399 cm^3
• Polarizability: 30.661707 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.33
• LOG S: -3.52
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4