5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 234419
• Molecular Formular: C13H17N3S2
• Molecular Mass: 279.42418
• Monoisotopic Mass: 279.08638956
• SMILES: c1(n(c(nn1)S)C)c1sc2c(c1)CC(CC2)CC
• Canonical SMILES: CCC1CCc2c(C1)cc(s2)c1nnc(n1C)S
• InChI: InChI=1S/C13H17N3S2/c1-3-8-4-5-10-9(6-8)7-11(18-10)12-14-15-13(17)16(12)2/h7-8H,3-6H2,1-2H3,(H,15,17)
• InChIKey: HSHTXISCXNCFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD06356495
• PubChem SID: 164290329
• PubChem CID: 3865267

CALCULATED PROPERTIES

• Acid pKa: 7.9934235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0122952
• LogD (pH = 7.4): 3.9191368
• Log P: 4.013657
• Molar Refractivity: 90.1702 cm^3
• Polarizability: 30.18461 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.364

Product Information

• Purity: 95%