4-amino-5-[3-(propan-2-yl)-1H-pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 71889
• Molecular Formular: C8H12N6S
• Molecular Mass: 224.28608
• Monoisotopic Mass: 224.08441541
• SMILES: n1(c(nnc1c1cc(n[nH]1)C(C)C)S)N
• Canonical SMILES: CC(c1n[nH]c(c1)c1nnc(n1N)S)C
• InChI: InChI=1S/C8H12N6S/c1-4(2)5-3-6(11-10-5)7-12-13-8(15)14(7)9/h3-4H,9H2,1-2H3,(H,10,11)(H,13,15)
• InChIKey: NQPAUYKGSGSKCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-[3-(propan-2-yl)-1H-pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(5-isopropyl-2H-pyrazol-3-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-(3-isopropyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• PubChem SID: 162103830
• PubChem CID: 23006471

CALCULATED PROPERTIES

• Acid pKa: 7.725023
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3273571
• LogD (pH = 7.4): 0.16941991
• Log P: 0.33002996
• Molar Refractivity: 75.0663 cm^3
• Polarizability: 23.007648 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT