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

• ChemBase ID: 60335
• Molecular Formular: C6H12N4S
• Molecular Mass: 172.25128
• Monoisotopic Mass: 172.0782674
• SMILES: n1(c(nnc1C)S)NCCC
• Canonical SMILES: CCCNn1c(C)nnc1S
• InChI: InChI=1S/C6H12N4S/c1-3-4-7-10-5(2)8-9-6(10)11/h7H,3-4H2,1-2H3,(H,9,11)
• InChIKey: DBBFZDQQJDWSKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09701609
• PubChem SID: 162026076
• PubChem CID: 25247720

CALCULATED PROPERTIES

• Acid pKa: 7.8269153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.069826044
• LogD (pH = 7.4): -0.19974439
• Log P: -0.06774655
• Molar Refractivity: 60.6477 cm^3
• Polarizability: 17.76899 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false