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

C22H14ClF3N4S — CID 22118855

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
SMILESFC(F)(F)c1ccc(-c2nnc(-c3ccccn3)nc2SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H14ClF3N4S/c23-17-10-4-14(5-11-17)13-31-21-19(15-6-8-16(9-7-15)22(24,25)26)29-30-20(28-21)18-3-1-2-12-27-18/h1-12H,13H2
InChIKeyVHQWOFZFRYXIMJ-UHFFFAOYSA-N
MW458.90 g/mol
LogP6.57
Rot. Bonds5

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

5-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine (PubChem CID 22118855) has the molecular formula C22H14ClF3N4S and a molecular weight of 458.90 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
PubChem CID22118855
Molecular FormulaC22H14ClF3N4S
Molecular Weight458.90 g/mol
Exact Mass458.06
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
SMILESFC(F)(F)c1ccc(-c2nnc(-c3ccccn3)nc2SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H14ClF3N4S/c23-17-10-4-14(5-11-17)13-31-21-19(15-6-8-16(9-7-15)22(24,25)26)29-30-20(28-21)18-3-1-2-12-27-18/h1-12H,13H2
InChIKeyVHQWOFZFRYXIMJ-UHFFFAOYSA-N
XLogP6.57
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.90
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine (CID 22118855) is 5-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine is FC(F)(F)c1ccc(-c2nnc(-c3ccccn3)nc2SCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine?
The InChIKey is VHQWOFZFRYXIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N4S/c23-17-10-4-14(5-11-17)13-31-21-19(15-6-8-16(9-7-15)22(24,25)26)29-30-20(28-21)18-3-1-2-12-27-18/h1-12H,13H2.
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine?
5-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine has a molecular weight of 458.90 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine is sourced from PubChem (CID 22118855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).