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

• ChemBase ID: 33662
• Molecular Formular: C4H8N4S
• Molecular Mass: 144.19812
• Monoisotopic Mass: 144.04696728
• SMILES: n1(c(nnc1CC)S)N
• Canonical SMILES: CCc1nnc(n1N)S
• InChI: InChI=1S/C4H8N4S/c1-2-3-6-7-4(9)8(3)5/h2,5H2,1H3,(H,7,9)
• InChIKey: NHJQUZUFQOQBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20939-16-6
• MDL Number: MFCD00128485
• PubChem SID: 160996969
• PubChem CID: 1268033

CALCULATED PROPERTIES

• Acid pKa: 7.596034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47368208
• LogD (pH = 7.4): -0.67395735
• Log P: -0.4702171
• Molar Refractivity: 41.6745 cm^3
• Polarizability: 14.107336 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-186°C
• Partition Coefficient: 0.019
• Hydrophobicity(logP): 0.505

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%