2-(4-chloro-2-fluoro-5-prop-1-en-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C15H15ClFN3O2 — CID 22974798

IUPAC2-(4-chloro-2-fluoro-5-prop-1-en-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESC=C(C)Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C15H15ClFN3O2/c1-9(2)22-13-8-12(11(17)7-10(13)16)20-15(21)19-6-4-3-5-14(19)18-20/h7-8H,1,3-6H2,2H3
InChIKeyGSHXJNDEWKCKOE-UHFFFAOYSA-N
MW323.76 g/mol
LogP3.08
Rot. Bonds3

About 2-(4-chloro-2-fluoro-5-prop-1-en-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-(4-chloro-2-fluoro-5-prop-1-en-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 22974798) has the molecular formula C15H15ClFN3O2 and a molecular weight of 323.76 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-prop-1-en-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-prop-1-en-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID22974798
Molecular FormulaC15H15ClFN3O2
Molecular Weight323.76 g/mol
Exact Mass323.08
IUPAC Name2-(4-chloro-2-fluoro-5-prop-1-en-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESC=C(C)Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C15H15ClFN3O2/c1-9(2)22-13-8-12(11(17)7-10(13)16)20-15(21)19-6-4-3-5-14(19)18-20/h7-8H,1,3-6H2,2H3
InChIKeyGSHXJNDEWKCKOE-UHFFFAOYSA-N
XLogP3.08
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-5-prop-1-en-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(4-chloro-2-fluoro-5-prop-1-en-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 22974798) is 2-(4-chloro-2-fluoro-5-prop-1-en-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-prop-1-en-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-prop-1-en-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is C=C(C)Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1Cl.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-prop-1-en-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is GSHXJNDEWKCKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O2/c1-9(2)22-13-8-12(11(17)7-10(13)16)20-15(21)19-6-4-3-5-14(19)18-20/h7-8H,1,3-6H2,2H3.
What are the key properties of 2-(4-chloro-2-fluoro-5-prop-1-en-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(4-chloro-2-fluoro-5-prop-1-en-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 323.76 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-5-prop-1-en-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 22974798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).