4-methyl-5-(5-propylthiophen-3-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27741
• Molecular Formular: C10H13N3S2
• Molecular Mass: 239.36032
• Monoisotopic Mass: 239.05508943
• SMILES: n1(c(c2cc(sc2)CCC)nnc1S)C
• Canonical SMILES: CCCc1scc(c1)c1nnc(n1C)S
• InChI: InChI=1S/C10H13N3S2/c1-3-4-8-5-7(6-15-8)9-11-12-10(14)13(9)2/h5-6H,3-4H2,1-2H3,(H,12,14)
• InChIKey: DFYDAAZTFNFVLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588687-53-0
• MDL Number: MFCD03423424
• PubChem SID: 160991048
• PubChem CID: 5013939

CALCULATED PROPERTIES

• Acid pKa: 8.030491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2343867
• LogD (pH = 7.4): 3.1480908
• Log P: 3.2356677
• Molar Refractivity: 77.9975 cm^3
• Polarizability: 25.46607 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