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

• ChemBase ID: 122165
• Molecular Formular: C5H6N6S
• Molecular Mass: 182.20634
• Monoisotopic Mass: 182.03746522
• SMILES: c1(n(c(nn1)S)N)c1[nH]ncc1
• Canonical SMILES: Nn1c(nnc1S)c1ccn[nH]1
• InChI: InChI=1S/C5H6N6S/c6-11-4(9-10-5(11)12)3-1-2-7-8-3/h1-2H,6H2,(H,7,8)(H,10,12)
• InChIKey: VVVYGZKROLEMCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216518
• PubChem CID: 16394823

CALCULATED PROPERTIES

• Acid pKa: 7.464486
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0494407
• LogD (pH = 7.4): -1.3016381
• Log P: -1.0448623
• Molar Refractivity: 61.2734 cm^3
• Polarizability: 17.589237 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true