3-[(2,5-dimethylbenzyl)sulfanyl]-4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazole
Basic information
- CAS
956754-74-8- Standard SMILES
Cc1ccc(C)c(CSc2nnc(-c3csc(-n4nc(C)cc4C(F)(F)F)n3)n2C)c1- InChIKey
UBGYNBNLDAJIKJ-UHFFFAOYSA-N- Molecular formula
- C20H19F3N6S2
- Average molar mass
- 464.5 g/mol
Names & identifiers
- Preferred name
- 3-[(2,5-dimethylbenzyl)sulfanyl]-4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazole
- IUPAC
- 4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
- English name
- 2,5-Dimethylbenzyl 4-methyl-5-(2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl)-4H-1,2,4-triazol-3-yl sulfide
- Molecular formula
- C20H19F3N6S2
- Molecular weight
- 464.53
Names & synonyms
956754-74-83-[(2,5-dimethylbenzyl)sulfanyl]-4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazole3-{[(2,5-dimethylphenyl)methyl]sulfanyl}-4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazole4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazoleAKOS0051065149X-08182,5-Dimethylbenzyl 4-methyl-5-(2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl)-4H-1,2,4-triazol-3-yl sulfide3-[(2,5-DIMETHYLBENZYL)SULFANYL]-4-METHYL-5-(2-[3-METHYL-5-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]-1,3-THIAZOL-4-YL)-4H-1,2,4-TRIAZOLE4H-1,2,4-Triazole, 3-[[(2,5-dimethylphenyl)methyl]thio]-4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-4-thiazolyl]-
Database identifiers
- CAS
956754-74-8
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 614
Physicochemical properties
- Boiling point
- 637.8 · 637.8±65.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- -0.57 · -0.57±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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