2-[3-(2-chlorophenoxy)-2-methoxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C23H19ClF3N3O4 — CID 56596379

IUPAC2-[3-(2-chlorophenoxy)-2-methoxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOC(COc1ccccc1Cl)Cn1nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn2c1=O
InChIInChI=1S/C23H19ClF3N3O4/c1-32-18(14-33-20-5-3-2-4-19(20)24)13-30-22(31)29-12-16(8-11-21(29)28-30)15-6-9-17(10-7-15)34-23(25,26)27/h2-12,18H,13-14H2,1H3
InChIKeyYWPYCDLKADHMCQ-UHFFFAOYSA-N
MW493.87 g/mol
LogP4.81
Rot. Bonds8

About 2-[3-(2-chlorophenoxy)-2-methoxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[3-(2-chlorophenoxy)-2-methoxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 56596379) has the molecular formula C23H19ClF3N3O4 and a molecular weight of 493.87 g/mol. Its IUPAC name is 2-[3-(2-chlorophenoxy)-2-methoxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-(2-chlorophenoxy)-2-methoxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID56596379
Molecular FormulaC23H19ClF3N3O4
Molecular Weight493.87 g/mol
Exact Mass493.10
IUPAC Name2-[3-(2-chlorophenoxy)-2-methoxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOC(COc1ccccc1Cl)Cn1nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn2c1=O
InChIInChI=1S/C23H19ClF3N3O4/c1-32-18(14-33-20-5-3-2-4-19(20)24)13-30-22(31)29-12-16(8-11-21(29)28-30)15-6-9-17(10-7-15)34-23(25,26)27/h2-12,18H,13-14H2,1H3
InChIKeyYWPYCDLKADHMCQ-UHFFFAOYSA-N
XLogP4.81
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.87
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenoxy)-2-methoxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-(2-chlorophenoxy)-2-methoxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 56596379) is 2-[3-(2-chlorophenoxy)-2-methoxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-(2-chlorophenoxy)-2-methoxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-(2-chlorophenoxy)-2-methoxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is COC(COc1ccccc1Cl)Cn1nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn2c1=O.
What is the InChIKey of 2-[3-(2-chlorophenoxy)-2-methoxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is YWPYCDLKADHMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O4/c1-32-18(14-33-20-5-3-2-4-19(20)24)13-30-22(31)29-12-16(8-11-21(29)28-30)15-6-9-17(10-7-15)34-23(25,26)27/h2-12,18H,13-14H2,1H3.
What are the key properties of 2-[3-(2-chlorophenoxy)-2-methoxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-(2-chlorophenoxy)-2-methoxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 493.87 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenoxy)-2-methoxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 56596379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).