4-amino-5-butyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 71846
• Molecular Formular: C6H12N4S
• Molecular Mass: 172.25128
• Monoisotopic Mass: 172.0782674
• SMILES: n1(c(nnc1CCCC)S)N
• Canonical SMILES: CCCCc1nnc(n1N)S
• InChI: InChI=1S/C6H12N4S/c1-2-3-4-5-8-9-6(11)10(5)7/h2-4,7H2,1H3,(H,9,11)
• InChIKey: TVBCCWGVCZSXFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-butyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-butyl-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-butyl-4H-1,2,4-triazole-3-thiol; 4-Amino-5-butyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 31821-69-9
• MDL Number: MFCD02252170
• PubChem SID: 162037204
• PubChem CID: 1560907

CALCULATED PROPERTIES

• Acid pKa: 7.8214316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41680712
• LogD (pH = 7.4): 0.28549847
• Log P: 0.41892022
• Molar Refractivity: 50.8765 cm^3
• Polarizability: 17.768774 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.833

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%