5-[(4-methoxyphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine

C23H17F3N4OS — CID 22118814

IUPAC5-[(4-methoxyphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
SMILESCOc1ccc(CSc2nc(-c3ccccn3)nnc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H17F3N4OS/c1-31-18-11-5-15(6-12-18)14-32-22-20(16-7-9-17(10-8-16)23(24,25)26)29-30-21(28-22)19-4-2-3-13-27-19/h2-13H,14H2,1H3
InChIKeyWUQZOASABMBUSE-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.92
Rot. Bonds6

About 5-[(4-methoxyphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine

5-[(4-methoxyphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine (PubChem CID 22118814) has the molecular formula C23H17F3N4OS and a molecular weight of 454.48 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
PubChem CID22118814
Molecular FormulaC23H17F3N4OS
Molecular Weight454.48 g/mol
Exact Mass454.11
IUPAC Name5-[(4-methoxyphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
SMILESCOc1ccc(CSc2nc(-c3ccccn3)nnc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H17F3N4OS/c1-31-18-11-5-15(6-12-18)14-32-22-20(16-7-9-17(10-8-16)23(24,25)26)29-30-21(28-22)19-4-2-3-13-27-19/h2-13H,14H2,1H3
InChIKeyWUQZOASABMBUSE-UHFFFAOYSA-N
XLogP5.92
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine?
The IUPAC name of 5-[(4-methoxyphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine (CID 22118814) is 5-[(4-methoxyphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine.
What is the SMILES notation for 5-[(4-methoxyphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine?
The canonical SMILES for 5-[(4-methoxyphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine is COc1ccc(CSc2nc(-c3ccccn3)nnc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine?
The InChIKey is WUQZOASABMBUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4OS/c1-31-18-11-5-15(6-12-18)14-32-22-20(16-7-9-17(10-8-16)23(24,25)26)29-30-21(28-22)19-4-2-3-13-27-19/h2-13H,14H2,1H3.
What are the key properties of 5-[(4-methoxyphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine?
5-[(4-methoxyphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine has a molecular weight of 454.48 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine is sourced from PubChem (CID 22118814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).