4-[5-[(4-Chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]pyridine
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Basic information
- CAS
663213-37-4- Standard SMILES
Cc1ccc(-n2c(SCc3ccc(Cl)cc3)nnc2-c2ccncc2)cc1C- InChIKey
QFUDAODLGQVAFN-UHFFFAOYSA-N- Molecular formula
- C22H19ClN4S
- Average molar mass
- 406.9 g/mol
- Monoisotopic mass
- 406.1018955
Names & identifiers
- Preferred name
- 4-[5-[(4-Chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]pyridine
- IUPAC
- 4-[5-[(4-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]pyridine
- English name
- 4-chlorobenzyl 4-(3,4-dimethylphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl sulfide
- Molecular formula
- C22H19ClN4S
- Molecular weight
- 406.93
Names & synonyms
4-[5-[(4-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]pyridine4-chlorobenzyl 4-(3,4-dimethylphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl sulfideSCHEMBL16486434STL354175AKOS000410129AH-487/417354294-{5-[(4-chlorobenzyl)sulfanyl]-4-(3,4-dimethylphenyl)-4H-1,2,4-triazol-3-yl}pyridine663213-37-4Pyridine, 4-[5-[[(4-chlorophenyl)methyl]thio]-4-(3,4-dimethylphenyl)-4H-1,2,4-triazol-3-yl]-
Database identifiers
- CAS
663213-37-4- PubChem CID
- 1005818
Properties
Computed structural propertiesFilling in
- XLogP
- 5.4
- Topological polar surface area
- 68.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 481
Physicochemical properties
- Boiling point
- 627.2 · 627.2±65.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 1.74 · 1.74±0.10(Predicted)
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Compound notes
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