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

• ChemBase ID: 28095
• Molecular Formular: C14H17N3S2
• Molecular Mass: 291.43488
• Monoisotopic Mass: 291.08638956
• SMILES: c1(c2c3c(sc2)CCCCC3)n(c(nn1)S)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1csc2c1CCCCC2
• InChI: InChI=1S/C14H17N3S2/c1-2-8-17-13(15-16-14(17)18)11-9-19-12-7-5-3-4-6-10(11)12/h2,9H,1,3-8H2,(H,16,18)
• InChIKey: QVBYKDHQMHWPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971979
• PubChem SID: 160991402
• PubChem CID: 25219047

CALCULATED PROPERTIES

• Acid pKa: 8.1455345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.460195
• LogD (pH = 7.4): 4.392337
• Log P: 4.4611816
• Molar Refractivity: 95.0002 cm^3
• Polarizability: 31.855814 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false