5-[(6-chloro-3-pyridinyl)methyl]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine

C22H14ClF3N4O — CID 89390518

IUPAC5-[(6-chloro-3-pyridinyl)methyl]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine
SMILESFC(F)(F)Oc1cccc(-c2nnc(-c3ccccc3)c(Cc3ccc(Cl)nc3)n2)c1
InChIInChI=1S/C22H14ClF3N4O/c23-19-10-9-14(13-27-19)11-18-20(15-5-2-1-3-6-15)29-30-21(28-18)16-7-4-8-17(12-16)31-22(24,25)26/h1-10,12-13H,11H2
InChIKeyAEERAPBAXTULHV-UHFFFAOYSA-N
MW442.83 g/mol
LogP5.74
Rot. Bonds5

About 5-[(6-chloro-3-pyridinyl)methyl]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine

5-[(6-chloro-3-pyridinyl)methyl]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine (PubChem CID 89390518) has the molecular formula C22H14ClF3N4O and a molecular weight of 442.83 g/mol. Its IUPAC name is 5-[(6-chloro-3-pyridinyl)methyl]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine.

Molecular Properties

Compound Name5-[(6-chloro-3-pyridinyl)methyl]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine
PubChem CID89390518
Molecular FormulaC22H14ClF3N4O
Molecular Weight442.83 g/mol
Exact Mass442.08
IUPAC Name5-[(6-chloro-3-pyridinyl)methyl]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine
SMILESFC(F)(F)Oc1cccc(-c2nnc(-c3ccccc3)c(Cc3ccc(Cl)nc3)n2)c1
InChIInChI=1S/C22H14ClF3N4O/c23-19-10-9-14(13-27-19)11-18-20(15-5-2-1-3-6-15)29-30-21(28-18)16-7-4-8-17(12-16)31-22(24,25)26/h1-10,12-13H,11H2
InChIKeyAEERAPBAXTULHV-UHFFFAOYSA-N
XLogP5.74
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.83
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-3-pyridinyl)methyl]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine?
The IUPAC name of 5-[(6-chloro-3-pyridinyl)methyl]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine (CID 89390518) is 5-[(6-chloro-3-pyridinyl)methyl]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine.
What is the SMILES notation for 5-[(6-chloro-3-pyridinyl)methyl]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine?
The canonical SMILES for 5-[(6-chloro-3-pyridinyl)methyl]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine is FC(F)(F)Oc1cccc(-c2nnc(-c3ccccc3)c(Cc3ccc(Cl)nc3)n2)c1.
What is the InChIKey of 5-[(6-chloro-3-pyridinyl)methyl]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine?
The InChIKey is AEERAPBAXTULHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N4O/c23-19-10-9-14(13-27-19)11-18-20(15-5-2-1-3-6-15)29-30-21(28-18)16-7-4-8-17(12-16)31-22(24,25)26/h1-10,12-13H,11H2.
What are the key properties of 5-[(6-chloro-3-pyridinyl)methyl]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine?
5-[(6-chloro-3-pyridinyl)methyl]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine has a molecular weight of 442.83 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-3-pyridinyl)methyl]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine is sourced from PubChem (CID 89390518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).