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

• ChemBase ID: 27788
• Molecular Formular: C9H11N3S2
• Molecular Mass: 225.33374
• Monoisotopic Mass: 225.03943937
• SMILES: n1(c(nnc1S)c1sccc1)CCC
• Canonical SMILES: CCCn1c(S)nnc1c1cccs1
• InChI: InChI=1S/C9H11N3S2/c1-2-5-12-8(10-11-9(12)13)7-4-3-6-14-7/h3-4,6H,2,5H2,1H3,(H,11,13)
• InChIKey: KHQDANCRFUXMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-propyl-5-(thiophen-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Propyl-5-thien-2-yl-4H-1,2,4-triazole-3-thiol; 4-propyl-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 451501-84-1
• MDL Number: MFCD03423470
• PubChem SID: 160991095
• PubChem CID: 5006585

CALCULATED PROPERTIES

• Acid pKa: 7.92065
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5751023
• LogD (pH = 7.4): 2.4671276
• Log P: 2.576706
• Molar Refractivity: 72.8729 cm^3
• Polarizability: 23.715929 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