3-[4-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C22H22F3N5S — CID 10297326

IUPAC3-[4-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)nnc1-c1cccnc1
InChIInChI=1S/C22H22F3N5S/c1-29-20(18-5-3-9-26-15-18)27-28-21(29)31-13-12-30-10-7-16(8-11-30)17-4-2-6-19(14-17)22(23,24)25/h2-7,9,14-15H,8,10-13H2,1H3
InChIKeyVGYDJADIJDMURE-UHFFFAOYSA-N
MW445.51 g/mol
LogP4.78
Rot. Bonds6

About 3-[4-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine

3-[4-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 10297326) has the molecular formula C22H22F3N5S and a molecular weight of 445.51 g/mol. Its IUPAC name is 3-[4-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID10297326
Molecular FormulaC22H22F3N5S
Molecular Weight445.51 g/mol
Exact Mass445.15
IUPAC Name3-[4-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)nnc1-c1cccnc1
InChIInChI=1S/C22H22F3N5S/c1-29-20(18-5-3-9-26-15-18)27-28-21(29)31-13-12-30-10-7-16(8-11-30)17-4-2-6-19(14-17)22(23,24)25/h2-7,9,14-15H,8,10-13H2,1H3
InChIKeyVGYDJADIJDMURE-UHFFFAOYSA-N
XLogP4.78
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-methyl-5-[3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 10226421
3-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 864779
1-[2-(3-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
CID 142244772
2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 17455797
1-[2-(3,4-dimethylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride
CID 19350858
(3aR,6aR)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126533644
3-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 53417310
3-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 865925
2-[[4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018051
1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-2-one
CID 15916641
5-[(1S)-1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 41044884
5-[1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 17418061

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[4-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 10297326) is 3-[4-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[4-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine is Cn1c(SCCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)nnc1-c1cccnc1.
What is the InChIKey of 3-[4-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is VGYDJADIJDMURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5S/c1-29-20(18-5-3-9-26-15-18)27-28-21(29)31-13-12-30-10-7-16(8-11-30)17-4-2-6-19(14-17)22(23,24)25/h2-7,9,14-15H,8,10-13H2,1H3.
What are the key properties of 3-[4-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
3-[4-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 445.51 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 10297326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).