5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophen-3-yl}-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 28094
• Molecular Formular: C13H17N3S2
• Molecular Mass: 279.42418
• Monoisotopic Mass: 279.08638956
• SMILES: c1(c2c3c(sc2)CCCCC3)n(c(nn1)S)CC
• Canonical SMILES: CCn1c(S)nnc1c1csc2c1CCCCC2
• InChI: InChI=1S/C13H17N3S2/c1-2-16-12(14-15-13(16)17)10-8-18-11-7-5-3-4-6-9(10)11/h8H,2-7H2,1H3,(H,15,17)
• InChIKey: FJICFWKVWQVMST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophen-3-yl}-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophen-3-yl}-4-ethyl-1,2,4-triazole-3-thiol
• Synonyms: 4-Ethyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta-[b]thien-3-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD09971978
• PubChem SID: 160991401
• PubChem CID: 25219046

CALCULATED PROPERTIES

• Acid pKa: 8.141283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.085741
• LogD (pH = 7.4): 4.0172734
• Log P: 4.08674
• Molar Refractivity: 90.5861 cm^3
• Polarizability: 30.17682 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false