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

• ChemBase ID: 55882
• Molecular Formular: C16H21N3OS2
• Molecular Mass: 335.48744
• Monoisotopic Mass: 335.11260431
• SMILES: n1(c(c2c3c(sc2)CCCCC3)nnc1S)CC1OCCC1
• Canonical SMILES: Sc1nnc(n1CC1CCCO1)c1csc2c1CCCCC2
• InChI: InChI=1S/C16H21N3OS2/c21-16-18-17-15(19(16)9-11-5-4-8-20-11)13-10-22-14-7-3-1-2-6-12(13)14/h10-11H,1-9H2,(H,18,21)
• InChIKey: YZJULCVAXFVLTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971980
• PubChem SID: 162060645
• PubChem CID: 25219048

CALCULATED PROPERTIES

• Acid pKa: 8.082376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1473856
• LogD (pH = 7.4): 4.069898
• Log P: 4.148521
• Molar Refractivity: 104.0922 cm^3
• Polarizability: 35.67281 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false