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

• ChemBase ID: 57254
• Molecular Formular: C5H8N4S
• Molecular Mass: 156.20882
• Monoisotopic Mass: 156.04696728
• SMILES: n1nc(n(c1C1CC1)N)S
• Canonical SMILES: Sc1nnc(n1N)C1CC1
• InChI: InChI=1S/C5H8N4S/c6-9-4(3-1-2-3)7-8-5(9)10/h3H,1-2,6H2,(H,8,10)
• InChIKey: VHSPUADGNVTVDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 31821-73-5
• MDL Number: MFCD03150685
• PubChem SID: 162062017
• PubChem CID: 2342031

CALCULATED PROPERTIES

• Acid pKa: 7.5461526
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3947992
• LogD (pH = 7.4): -0.6135584
• Log P: -0.39095673
• Molar Refractivity: 44.4468 cm^3
• Polarizability: 15.223251 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -0.31

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%