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

• ChemBase ID: 27733
• Molecular Formular: C10H13N3S2
• Molecular Mass: 239.36032
• Monoisotopic Mass: 239.05508943
• SMILES: n1(c(c2cc(sc2)C)nnc1S)CCC
• Canonical SMILES: CCCn1c(S)nnc1c1csc(c1)C
• InChI: InChI=1S/C10H13N3S2/c1-3-4-13-9(11-12-10(13)14)8-5-7(2)15-6-8/h5-6H,3-4H2,1-2H3,(H,12,14)
• InChIKey: MKTVGIOPVDYHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-methylthiophen-3-yl)-4-propyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(5-methyl-3-thienyl)-4-propyl-4H-1,2,4-triazole-3-thiol; 5-(5-Methylthien-3-yl)-4-propyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 667436-25-1
• MDL Number: MFCD03423417
• PubChem SID: 160991040
• PubChem CID: 3757428

CALCULATED PROPERTIES

• Acid pKa: 8.041047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2246115
• LogD (pH = 7.4): 3.1401765
• Log P: 3.2258608
• Molar Refractivity: 78.1451 cm^3
• Polarizability: 25.466074 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