2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

C22H17F3N4S — CID 42798856

IUPAC2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESFC(F)(F)c1cccc(-n2c(Cc3ccccc3)nnc2SCc2ccccn2)c1
InChIInChI=1S/C22H17F3N4S/c23-22(24,25)17-9-6-11-19(14-17)29-20(13-16-7-2-1-3-8-16)27-28-21(29)30-15-18-10-4-5-12-26-18/h1-12,14H,13,15H2
InChIKeyXNMAADMNQNBNII-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.56
Rot. Bonds6

About 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (PubChem CID 42798856) has the molecular formula C22H17F3N4S and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
PubChem CID42798856
Molecular FormulaC22H17F3N4S
Molecular Weight426.47 g/mol
Exact Mass426.11
IUPAC Name2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESFC(F)(F)c1cccc(-n2c(Cc3ccccc3)nnc2SCc2ccccn2)c1
InChIInChI=1S/C22H17F3N4S/c23-22(24,25)17-9-6-11-19(14-17)29-20(13-16-7-2-1-3-8-16)27-28-21(29)30-15-18-10-4-5-12-26-18/h1-12,14H,13,15H2
InChIKeyXNMAADMNQNBNII-UHFFFAOYSA-N
XLogP5.56
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
CID 46695259
5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpentanamide
CID 4541995
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 3932789
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 4679624
[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3625683
3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 3135075
3-[(3,4-dimethoxyphenyl)methyl]-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 2732223
3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 7207811
3-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol;hydrochloride
CID 154906282
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 4651774
N-[[4-(3-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913875
3-benzyl-4-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 126110881

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The IUPAC name of 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (CID 42798856) is 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is FC(F)(F)c1cccc(-n2c(Cc3ccccc3)nnc2SCc2ccccn2)c1.
What is the InChIKey of 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The InChIKey is XNMAADMNQNBNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4S/c23-22(24,25)17-9-6-11-19(14-17)29-20(13-16-7-2-1-3-8-16)27-28-21(29)30-15-18-10-4-5-12-26-18/h1-12,14H,13,15H2.
What are the key properties of 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine has a molecular weight of 426.47 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 42798856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).