7-(4-chlorocyclohexa-1,3-dien-1-yl)-6-(2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridine

C20H14Cl2F3N3O — CID 162582622

IUPAC7-(4-chlorocyclohexa-1,3-dien-1-yl)-6-(2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)COc1nnc2cc(C3=CC=C(Cl)CC3)c(-c3ccccc3Cl)cn12
InChIInChI=1S/C20H14Cl2F3N3O/c21-13-7-5-12(6-8-13)15-9-18-26-27-19(29-11-20(23,24)25)28(18)10-16(15)14-3-1-2-4-17(14)22/h1-5,7,9-10H,6,8,11H2
InChIKeyVHVWOHBLOSIVCU-UHFFFAOYSA-N
MW440.25 g/mol
LogP6.29
Rot. Bonds4

About 7-(4-chlorocyclohexa-1,3-dien-1-yl)-6-(2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridine

7-(4-chlorocyclohexa-1,3-dien-1-yl)-6-(2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 162582622) has the molecular formula C20H14Cl2F3N3O and a molecular weight of 440.25 g/mol. Its IUPAC name is 7-(4-chlorocyclohexa-1,3-dien-1-yl)-6-(2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name7-(4-chlorocyclohexa-1,3-dien-1-yl)-6-(2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID162582622
Molecular FormulaC20H14Cl2F3N3O
Molecular Weight440.25 g/mol
Exact Mass439.05
IUPAC Name7-(4-chlorocyclohexa-1,3-dien-1-yl)-6-(2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)COc1nnc2cc(C3=CC=C(Cl)CC3)c(-c3ccccc3Cl)cn12
InChIInChI=1S/C20H14Cl2F3N3O/c21-13-7-5-12(6-8-13)15-9-18-26-27-19(29-11-20(23,24)25)28(18)10-16(15)14-3-1-2-4-17(14)22/h1-5,7,9-10H,6,8,11H2
InChIKeyVHVWOHBLOSIVCU-UHFFFAOYSA-N
XLogP6.29
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.25
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorocyclohexa-1,3-dien-1-yl)-6-(2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 7-(4-chlorocyclohexa-1,3-dien-1-yl)-6-(2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridine (CID 162582622) is 7-(4-chlorocyclohexa-1,3-dien-1-yl)-6-(2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 7-(4-chlorocyclohexa-1,3-dien-1-yl)-6-(2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 7-(4-chlorocyclohexa-1,3-dien-1-yl)-6-(2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridine is FC(F)(F)COc1nnc2cc(C3=CC=C(Cl)CC3)c(-c3ccccc3Cl)cn12.
What is the InChIKey of 7-(4-chlorocyclohexa-1,3-dien-1-yl)-6-(2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is VHVWOHBLOSIVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3N3O/c21-13-7-5-12(6-8-13)15-9-18-26-27-19(29-11-20(23,24)25)28(18)10-16(15)14-3-1-2-4-17(14)22/h1-5,7,9-10H,6,8,11H2.
What are the key properties of 7-(4-chlorocyclohexa-1,3-dien-1-yl)-6-(2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridine?
7-(4-chlorocyclohexa-1,3-dien-1-yl)-6-(2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 440.25 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorocyclohexa-1,3-dien-1-yl)-6-(2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 162582622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).