4-[2-(thiophen-2-yl)ethyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 252566
• Molecular Formular: C8H9N3S2
• Molecular Mass: 211.30716
• Monoisotopic Mass: 211.0237893
• SMILES: n1(c(nnc1)S)CCc1sccc1
• Canonical SMILES: Sc1nncn1CCc1cccs1
• InChI: InChI=1S/C8H9N3S2/c12-8-10-9-6-11(8)4-3-7-2-1-5-13-7/h1-2,5-6H,3-4H2,(H,10,12)
• InChIKey: XIQUJXDLCFJLFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(thiophen-2-yl)ethyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-[2-(thiophen-2-yl)ethyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-(2-thien-2-ylethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD08444400
• PubChem SID: 164308476
• PubChem CID: 16227296

CALCULATED PROPERTIES

• Acid pKa: 7.721886
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8188204
• LogD (pH = 7.4): 1.6599123
• Log P: 1.8214731
• Molar Refractivity: 57.9767 cm^3
• Polarizability: 21.124266 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.144

Product Information

• Purity: 95%