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

C22H17F3N4S — CID 35774140

IUPAC3-[4-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESFC(F)(F)c1cccc(CSc2nnc(-c3cccnc3)n2Cc2ccccc2)c1
InChIInChI=1S/C22H17F3N4S/c23-22(24,25)19-10-4-8-17(12-19)15-30-21-28-27-20(18-9-5-11-26-13-18)29(21)14-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyOLKDQLCKWRVHPB-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.70
Rot. Bonds6

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

3-[4-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 35774140) has the molecular formula C22H17F3N4S and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[4-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID35774140
Molecular FormulaC22H17F3N4S
Molecular Weight426.47 g/mol
Exact Mass426.11
IUPAC Name3-[4-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESFC(F)(F)c1cccc(CSc2nnc(-c3cccnc3)n2Cc2ccccc2)c1
InChIInChI=1S/C22H17F3N4S/c23-22(24,25)19-10-4-8-17(12-19)15-30-21-28-27-20(18-9-5-11-26-13-18)29(21)14-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyOLKDQLCKWRVHPB-UHFFFAOYSA-N
XLogP5.70
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 ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[(3-fluorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine
CID 24718535
3-[4-benzyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 32794171
3-[4-benzyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 16571258
3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133432870
4-[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1264909
3-[4-benzyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 112785555
3-[4-benzyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7988797
3-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 35154350
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52529564
3-pyridin-3-yl-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine
CID 8699888
3-[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine
CID 3168621

Frequently Asked Questions

What is the IUPAC name of 3-[4-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[4-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 35774140) is 3-[4-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[4-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is FC(F)(F)c1cccc(CSc2nnc(-c3cccnc3)n2Cc2ccccc2)c1.
What is the InChIKey of 3-[4-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is OLKDQLCKWRVHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4S/c23-22(24,25)19-10-4-8-17(12-19)15-30-21-28-27-20(18-9-5-11-26-13-18)29(21)14-16-6-2-1-3-7-16/h1-13H,14-15H2.
What are the key properties of 3-[4-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
3-[4-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 426.47 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 35774140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).