4-(4-(3-Chloro-5-(trifluoromethyl)(2-pyridylthio))phenyl)-3-benzyl-1,2,4-triazoline-5-thione
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Basic information
- CAS
1023558-61-3- Standard SMILES
FC(F)(F)c1cnc(Sc2ccc(-n3c(Cc4ccccc4)n[nH]c3=S)cc2)c(Cl)c1- InChIKey
XAUZQRZFDQCORI-UHFFFAOYSA-N- Molecular formula
- C21H14ClF3N4S2
- Average molar mass
- 478.9 g/mol
- Monoisotopic mass
- 478.030051
Names & identifiers
- Preferred name
- 4-(4-(3-Chloro-5-(trifluoromethyl)(2-pyridylthio))phenyl)-3-benzyl-1,2,4-triazoline-5-thione
- IUPAC
- 3-benzyl-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-1H-1,2,4-triazole-5-thione
- English name
- 4-(4-(3-CHLORO-5-(TRIFLUOROMETHYL)(2-PYRIDYLTHIO))PHENYL)-3-BENZYL-1,2,4-TRIAZOLINE-5-THIONE
- Molecular formula
- C21H14ClF3N4S2
- Molecular weight
- 478.94
Names & synonyms
1023558-61-34-(4-(3-CHLORO-5-(TRIFLUOROMETHYL)(2-PYRIDYLTHIO))PHENYL)-3-BENZYL-1,2,4-TRIAZOLINE-5-THIONE3-benzyl-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanylphenyl]-1H-1,2,4-triazole-5-thioneMFCD00245944C21H14ClF3N4S2YQB55861AKOS022168883MS-107153-benzyl-4-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}phenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione3-benzyl-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]sulfanyl]phenyl]-1H-1,2,4-triazole-5-thione3H-1,2,4-Triazole-3-thione, 4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thio]phenyl]-2,4-dihydro-5-(phenylmethyl)-
Database identifiers
- CAS
1023558-61-3- PubChem CID
- 4189200
Properties
Computed structural propertiesFilling in
- XLogP
- 6
- Topological polar surface area
- 97.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 664
Physicochemical properties
- Boiling point
- 554.225 · 554.225±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.461 · 1.461±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.187 · 7.187±0.20(predicted)
Related reactions
0 records
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Compound notes
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