4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27786
• Molecular Formular: C8H9N3S2
• Molecular Mass: 211.30716
• Monoisotopic Mass: 211.0237893
• SMILES: n1(c(nnc1S)c1sccc1)CC
• Canonical SMILES: CCn1c(S)nnc1c1cccs1
• InChI: InChI=1S/C8H9N3S2/c1-2-11-7(9-10-8(11)12)6-4-3-5-13-6/h3-5H,2H2,1H3,(H,10,12)
• InChIKey: KPYYIQKXNFIIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-ethyl-5-(thiophen-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Ethyl-5-thien-2-yl-4H-1,2,4-triazole-3-thiol; 4-ethyl-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol; 4-Ethyl-5-thiophen-2-yl-4H-[1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 337473-17-3
• MDL Number: MFCD03161622
• PubChem SID: 160991093
• PubChem CID: 736525

CALCULATED PROPERTIES

• Acid pKa: 7.850724
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0523038
• LogD (pH = 7.4): 1.9282209
• Log P: 2.0541837
• Molar Refractivity: 68.3489 cm^3
• Polarizability: 21.877783 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.273

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%