5-methyl-4-propyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27715
• Molecular Formular: C6H11N3S
• Molecular Mass: 157.23664
• Monoisotopic Mass: 157.06736837
• SMILES: n1(c(nnc1C)S)CCC
• Canonical SMILES: CCCn1c(C)nnc1S
• InChI: InChI=1S/C6H11N3S/c1-3-4-9-5(2)7-8-6(9)10/h3-4H2,1-2H3,(H,8,10)
• InChIKey: YZHXROJGRJZQIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-propyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-methyl-4-propyl-1,2,4-triazole-3-thiol
• Synonyms: 5-Methyl-4-propyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 121519-86-6
• MDL Number: MFCD03423401
• PubChem SID: 160991022
• PubChem CID: 3853248

CALCULATED PROPERTIES

• Acid pKa: 7.933219
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.89576685
• LogD (pH = 7.4): 0.7910107
• Log P: 0.8978525
• Molar Refractivity: 45.3221 cm^3
• Polarizability: 16.54448 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.221

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%