3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

• ChemBase ID: 33877
• Molecular Formular: C9H7N5S
• Molecular Mass: 217.25038
• Monoisotopic Mass: 217.04221625
• SMILES: n12c(sc(n2)N)nnc1c1ccccc1
• Canonical SMILES: Nc1nn2c(s1)nnc2c1ccccc1
• InChI: InChI=1S/C9H7N5S/c10-8-13-14-7(11-12-9(14)15-8)6-4-2-1-3-5-6/h1-5H,(H2,10,13)
• InChIKey: VUPVYTZAATYUOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• IUPAC Traditional name: 3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• Synonyms: 3-Phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine; 3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

Database IDs

• MDL Number: MFCD06803577
• PubChem SID: 160997184
• PubChem CID: 14023166

CALCULATED PROPERTIES

• Acid pKa: 14.568244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6903992
• LogD (pH = 7.4): 1.6904
• Log P: 1.6904
• Molar Refractivity: 91.1006 cm^3
• Polarizability: 21.649694 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false