3-(1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

• ChemBase ID: 33874
• Molecular Formular: C6H5N7S
• Molecular Mass: 207.2158
• Monoisotopic Mass: 207.0327142
• SMILES: n12c(sc(n2)N)nnc1c1[nH]ncc1
• Canonical SMILES: Nc1nn2c(s1)nnc2c1ccn[nH]1
• InChI: InChI=1S/C6H5N7S/c7-5-12-13-4(3-1-2-8-9-3)10-11-6(13)14-5/h1-2H,(H2,7,12)(H,8,9)
• InChIKey: QNXJQBFOMCSIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• IUPAC Traditional name: 3-(2H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• Synonyms: 3-(1H-Pyrazol-5-yl)[1,2,4]triazolo[3,4-b][1,3,4]-thiadiazol-6-amine

Database IDs

• MDL Number: MFCD12026957
• PubChem SID: 160997181
• PubChem CID: 23006539

CALCULATED PROPERTIES

• Acid pKa: 9.524784
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.21806358
• LogD (pH = 7.4): -0.2211674
• Log P: -0.218
• Molar Refractivity: 84.6655 cm^3
• Polarizability: 18.577026 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false