2-[2-[(4,6-dimethyl-2-pyridinyl)oxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C22H19F3N4O3 — CID 118218495

IUPAC2-[2-[(4,6-dimethyl-2-pyridinyl)oxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1cc(C)nc(OCCn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)c1
InChIInChI=1S/C22H19F3N4O3/c1-14-11-15(2)26-20(12-14)31-10-9-29-21(30)28-13-17(5-8-19(28)27-29)16-3-6-18(7-4-16)32-22(23,24)25/h3-8,11-13H,9-10H2,1-2H3
InChIKeyRVPZKYRQVMTDEX-UHFFFAOYSA-N
MW444.41 g/mol
LogP4.15
Rot. Bonds6

About 2-[2-[(4,6-dimethyl-2-pyridinyl)oxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-[(4,6-dimethyl-2-pyridinyl)oxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 118218495) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-[2-[(4,6-dimethyl-2-pyridinyl)oxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[(4,6-dimethyl-2-pyridinyl)oxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID118218495
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name2-[2-[(4,6-dimethyl-2-pyridinyl)oxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1cc(C)nc(OCCn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)c1
InChIInChI=1S/C22H19F3N4O3/c1-14-11-15(2)26-20(12-14)31-10-9-29-21(30)28-13-17(5-8-19(28)27-29)16-3-6-18(7-4-16)32-22(23,24)25/h3-8,11-13H,9-10H2,1-2H3
InChIKeyRVPZKYRQVMTDEX-UHFFFAOYSA-N
XLogP4.15
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4,6-dimethyl-2-pyridinyl)oxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-[(4,6-dimethyl-2-pyridinyl)oxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 118218495) is 2-[2-[(4,6-dimethyl-2-pyridinyl)oxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[(4,6-dimethyl-2-pyridinyl)oxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-[(4,6-dimethyl-2-pyridinyl)oxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is Cc1cc(C)nc(OCCn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)c1.
What is the InChIKey of 2-[2-[(4,6-dimethyl-2-pyridinyl)oxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is RVPZKYRQVMTDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-14-11-15(2)26-20(12-14)31-10-9-29-21(30)28-13-17(5-8-19(28)27-29)16-3-6-18(7-4-16)32-22(23,24)25/h3-8,11-13H,9-10H2,1-2H3.
What are the key properties of 2-[2-[(4,6-dimethyl-2-pyridinyl)oxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-[(4,6-dimethyl-2-pyridinyl)oxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 444.41 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4,6-dimethyl-2-pyridinyl)oxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 118218495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).