3-(difluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

• ChemBase ID: 28550
• Molecular Formular: C4H3F2N5S
• Molecular Mass: 191.1619264
• Monoisotopic Mass: 191.00772256
• SMILES: n12c(sc(n2)N)nnc1C(F)F
• Canonical SMILES: Nc1nn2c(s1)nnc2C(F)F
• InChI: InChI=1S/C4H3F2N5S/c5-1(6)2-8-9-4-11(2)10-3(7)12-4/h1H,(H2,7,10)
• InChIKey: WYCCPZJZEKQULD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• IUPAC Traditional name: 3-(difluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• Synonyms: 3-(difluoromethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine; 3-(Difluoromethyl)[1,2,4]triazolo[3,4-b][1,3,4]-thiadiazol-6-amine

Database IDs

• CAS Number: 893746-11-7
• MDL Number: MFCD06803572
• PubChem SID: 160991857
• PubChem CID: 23006523

CALCULATED PROPERTIES

• Acid pKa: 14.542125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2153082
• LogD (pH = 7.4): 0.21530825
• Log P: 0.21530828
• Molar Refractivity: 60.5785 cm^3
• Polarizability: 13.22349 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