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

• ChemBase ID: 60333
• Molecular Formular: C7H10N6S
• Molecular Mass: 210.2595
• Monoisotopic Mass: 210.06876535
• SMILES: n1(c(nnc1c1cn(nc1C)C)S)N
• Canonical SMILES: Cn1nc(c(c1)c1nnc(n1N)S)C
• InChI: InChI=1S/C7H10N6S/c1-4-5(3-12(2)11-4)6-9-10-7(14)13(6)8/h3H,8H2,1-2H3,(H,10,14)
• InChIKey: BRPZVQZKECANKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969801
• PubChem SID: 162026074
• PubChem CID: 17024625

CALCULATED PROPERTIES

• Acid pKa: 7.7039323
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7126739
• LogD (pH = 7.4): -0.87693715
• Log P: -0.70981723
• Molar Refractivity: 81.2034 cm^3
• Polarizability: 21.10318 Å^3
• Polar Surface Area: 74.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false