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

C23H24F3N5S — CID 10226421

IUPAC3-[4-methyl-5-[3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCCCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)nnc1-c1cccnc1
InChIInChI=1S/C23H24F3N5S/c1-30-21(19-6-3-10-27-16-19)28-29-22(30)32-14-4-11-31-12-8-17(9-13-31)18-5-2-7-20(15-18)23(24,25)26/h2-3,5-8,10,15-16H,4,9,11-14H2,1H3
InChIKeyJDRGWZCJBRJJHQ-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.17
Rot. Bonds7

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

3-[4-methyl-5-[3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 10226421) has the molecular formula C23H24F3N5S and a molecular weight of 459.54 g/mol. Its IUPAC name is 3-[4-methyl-5-[3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-methyl-5-[3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID10226421
Molecular FormulaC23H24F3N5S
Molecular Weight459.54 g/mol
Exact Mass459.17
IUPAC Name3-[4-methyl-5-[3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCCCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)nnc1-c1cccnc1
InChIInChI=1S/C23H24F3N5S/c1-30-21(19-6-3-10-27-16-19)28-29-22(30)32-14-4-11-31-12-8-17(9-13-31)18-5-2-7-20(15-18)23(24,25)26/h2-3,5-8,10,15-16H,4,9,11-14H2,1H3
InChIKeyJDRGWZCJBRJJHQ-UHFFFAOYSA-N
XLogP5.17
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 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) is 3-[4-methyl-5-[3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-methyl-5-[3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[4-methyl-5-[3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine is Cn1c(SCCCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)nnc1-c1cccnc1.
What is the InChIKey of 3-[4-methyl-5-[3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is JDRGWZCJBRJJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5S/c1-30-21(19-6-3-10-27-16-19)28-29-22(30)32-14-4-11-31-12-8-17(9-13-31)18-5-2-7-20(15-18)23(24,25)26/h2-3,5-8,10,15-16H,4,9,11-14H2,1H3.
What are the key properties of 3-[4-methyl-5-[3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
3-[4-methyl-5-[3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 459.54 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 10226421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).