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

• ChemBase ID: 27927
• Molecular Formular: C9H11N3S2
• Molecular Mass: 225.33374
• Monoisotopic Mass: 225.03943937
• SMILES: n1(c(nnc1S)Cc1sccc1)CC
• Canonical SMILES: CCn1c(nnc1S)Cc1cccs1
• InChI: InChI=1S/C9H11N3S2/c1-2-12-8(10-11-9(12)13)6-7-4-3-5-14-7/h3-5H,2,6H2,1H3,(H,11,13)
• InChIKey: YENZXJALVSDLPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-ethyl-5-(2-thienylmethyl)-4H-1,2,4-triazole-3-thiol; 4-Ethyl-5-(thien-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 667435-85-0
• MDL Number: MFCD03423486
• PubChem SID: 160991234
• PubChem CID: 3864399

CALCULATED PROPERTIES

• Acid pKa: 7.766086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.12012
• LogD (pH = 7.4): 1.9740298
• Log P: 2.1225512
• Molar Refractivity: 62.4099 cm^3
• Polarizability: 22.957289 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