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

• ChemBase ID: 71879
• Molecular Formular: C6H12N4S
• Molecular Mass: 172.25128
• Monoisotopic Mass: 172.0782674
• SMILES: n1(c(nnc1C(C)(C)C)S)N
• Canonical SMILES: CC(c1nnc(n1N)S)(C)C
• InChI: InChI=1S/C6H12N4S/c1-6(2,3)4-8-9-5(11)10(4)7/h7H2,1-3H3,(H,9,11)
• InChIKey: BMVRIMOCVZOKME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73396-58-4
• MDL Number: MFCD03494479
• PubChem SID: 162037220
• PubChem CID: 2393252

CALCULATED PROPERTIES

• Acid pKa: 7.8083572
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6266405
• LogD (pH = 7.4): 0.49191546
• Log P: 0.62878346
• Molar Refractivity: 50.75 cm^3
• Polarizability: 17.768267 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 1.303

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%