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

C23H17F3N4S — CID 22118842

IUPAC5-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
SMILESCc1ccc(CSc2nc(-c3ccccn3)nnc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H17F3N4S/c1-15-5-7-16(8-6-15)14-31-22-20(17-9-11-18(12-10-17)23(24,25)26)29-30-21(28-22)19-4-2-3-13-27-19/h2-13H,14H2,1H3
InChIKeyYFWISECNEQDSEG-UHFFFAOYSA-N
MW438.48 g/mol
LogP6.22
Rot. Bonds5

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

5-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine (PubChem CID 22118842) has the molecular formula C23H17F3N4S and a molecular weight of 438.48 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine.

Molecular Properties

Compound Name5-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
PubChem CID22118842
Molecular FormulaC23H17F3N4S
Molecular Weight438.48 g/mol
Exact Mass438.11
IUPAC Name5-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
SMILESCc1ccc(CSc2nc(-c3ccccn3)nnc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H17F3N4S/c1-15-5-7-16(8-6-15)14-31-22-20(17-9-11-18(12-10-17)23(24,25)26)29-30-21(28-22)19-4-2-3-13-27-19/h2-13H,14H2,1H3
InChIKeyYFWISECNEQDSEG-UHFFFAOYSA-N
XLogP6.22
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine?
The IUPAC name of 5-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine (CID 22118842) is 5-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine.
What is the SMILES notation for 5-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine?
The canonical SMILES for 5-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine is Cc1ccc(CSc2nc(-c3ccccn3)nnc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine?
The InChIKey is YFWISECNEQDSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4S/c1-15-5-7-16(8-6-15)14-31-22-20(17-9-11-18(12-10-17)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-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine?
5-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine has a molecular weight of 438.48 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine is sourced from PubChem (CID 22118842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).