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

• ChemBase ID: 27762
• Molecular Formular: C12H15N3S2
• Molecular Mass: 265.3976
• Monoisotopic Mass: 265.0707395
• SMILES: c1(c2c3c(sc2)CCCC3)n(c(nn1)S)CC
• Canonical SMILES: CCn1c(S)nnc1c1csc2c1CCCC2
• InChI: InChI=1S/C12H15N3S2/c1-2-15-11(13-14-12(15)16)9-7-17-10-6-4-3-5-8(9)10/h7H,2-6H2,1H3,(H,14,16)
• InChIKey: HSOCTHYUPRPDNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03075344
• PubChem SID: 160991069
• PubChem CID: 843016

CALCULATED PROPERTIES

• Acid pKa: 8.0995865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6410766
• LogD (pH = 7.4): 3.5663307
• Log P: 3.6421711
• Molar Refractivity: 85.9851 cm^3
• Polarizability: 28.336866 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