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

C21H12ClF3N4O2 — CID 87867192

IUPAC5-[(6-chloro-3-pyridinyl)oxy]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine
SMILESFC(F)(F)Oc1cccc(-c2nnc(-c3ccccc3)c(Oc3ccc(Cl)nc3)n2)c1
InChIInChI=1S/C21H12ClF3N4O2/c22-17-10-9-16(12-26-17)30-20-18(13-5-2-1-3-6-13)28-29-19(27-20)14-7-4-8-15(11-14)31-21(23,24)25/h1-12H
InChIKeyPLWIGGKXBTUWTR-UHFFFAOYSA-N
MW444.80 g/mol
LogP5.94
Rot. Bonds5

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

5-[(6-chloro-3-pyridinyl)oxy]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine (PubChem CID 87867192) has the molecular formula C21H12ClF3N4O2 and a molecular weight of 444.80 g/mol. Its IUPAC name is 5-[(6-chloro-3-pyridinyl)oxy]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine.

Molecular Properties

Compound Name5-[(6-chloro-3-pyridinyl)oxy]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine
PubChem CID87867192
Molecular FormulaC21H12ClF3N4O2
Molecular Weight444.80 g/mol
Exact Mass444.06
IUPAC Name5-[(6-chloro-3-pyridinyl)oxy]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine
SMILESFC(F)(F)Oc1cccc(-c2nnc(-c3ccccc3)c(Oc3ccc(Cl)nc3)n2)c1
InChIInChI=1S/C21H12ClF3N4O2/c22-17-10-9-16(12-26-17)30-20-18(13-5-2-1-3-6-13)28-29-19(27-20)14-7-4-8-15(11-14)31-21(23,24)25/h1-12H
InChIKeyPLWIGGKXBTUWTR-UHFFFAOYSA-N
XLogP5.94
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.80
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)oxy]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine?
The IUPAC name of 5-[(6-chloro-3-pyridinyl)oxy]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine (CID 87867192) is 5-[(6-chloro-3-pyridinyl)oxy]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine.
What is the SMILES notation for 5-[(6-chloro-3-pyridinyl)oxy]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine?
The canonical SMILES for 5-[(6-chloro-3-pyridinyl)oxy]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine is FC(F)(F)Oc1cccc(-c2nnc(-c3ccccc3)c(Oc3ccc(Cl)nc3)n2)c1.
What is the InChIKey of 5-[(6-chloro-3-pyridinyl)oxy]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine?
The InChIKey is PLWIGGKXBTUWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N4O2/c22-17-10-9-16(12-26-17)30-20-18(13-5-2-1-3-6-13)28-29-19(27-20)14-7-4-8-15(11-14)31-21(23,24)25/h1-12H.
What are the key properties of 5-[(6-chloro-3-pyridinyl)oxy]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine?
5-[(6-chloro-3-pyridinyl)oxy]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine has a molecular weight of 444.80 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-3-pyridinyl)oxy]-6-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-triazine is sourced from PubChem (CID 87867192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).