2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C18H14F3N5O2 — CID 58044601

IUPAC2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCc1noc(Cn2nc3ccc(-c4ccc(C(F)(F)F)cc4)cn3c2=O)n1
InChIInChI=1S/C18H14F3N5O2/c1-2-14-22-16(28-24-14)10-26-17(27)25-9-12(5-8-15(25)23-26)11-3-6-13(7-4-11)18(19,20)21/h3-9H,2,10H2,1H3
InChIKeyHVBIGQNMFRGYHK-UHFFFAOYSA-N
MW389.34 g/mol
LogP3.18
Rot. Bonds4

About 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 58044601) has the molecular formula C18H14F3N5O2 and a molecular weight of 389.34 g/mol. Its IUPAC name is 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID58044601
Molecular FormulaC18H14F3N5O2
Molecular Weight389.34 g/mol
Exact Mass389.11
IUPAC Name2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCc1noc(Cn2nc3ccc(-c4ccc(C(F)(F)F)cc4)cn3c2=O)n1
InChIInChI=1S/C18H14F3N5O2/c1-2-14-22-16(28-24-14)10-26-17(27)25-9-12(5-8-15(25)23-26)11-3-6-13(7-4-11)18(19,20)21/h3-9H,2,10H2,1H3
InChIKeyHVBIGQNMFRGYHK-UHFFFAOYSA-N
XLogP3.18
TPSA78.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 58044601) is 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCc1noc(Cn2nc3ccc(-c4ccc(C(F)(F)F)cc4)cn3c2=O)n1.
What is the InChIKey of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is HVBIGQNMFRGYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2/c1-2-14-22-16(28-24-14)10-26-17(27)25-9-12(5-8-15(25)23-26)11-3-6-13(7-4-11)18(19,20)21/h3-9H,2,10H2,1H3.
What are the key properties of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 389.34 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 58044601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).