4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile

C16H10ClFN4O2 — CID 12040828

IUPAC4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile
SMILESC=CCOc1cc(-n2nc3ccc(Cl)cn3c2=O)c(F)cc1C#N
InChIInChI=1S/C16H10ClFN4O2/c1-2-5-24-14-7-13(12(18)6-10(14)8-19)22-16(23)21-9-11(17)3-4-15(21)20-22/h2-4,6-7,9H,1,5H2
InChIKeyMGJQLGAMUAQNSN-UHFFFAOYSA-N
MW344.73 g/mol
LogP2.71
Rot. Bonds4

About 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile

4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile (PubChem CID 12040828) has the molecular formula C16H10ClFN4O2 and a molecular weight of 344.73 g/mol. Its IUPAC name is 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile.

Molecular Properties

Compound Name4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile
PubChem CID12040828
Molecular FormulaC16H10ClFN4O2
Molecular Weight344.73 g/mol
Exact Mass344.05
IUPAC Name4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile
SMILESC=CCOc1cc(-n2nc3ccc(Cl)cn3c2=O)c(F)cc1C#N
InChIInChI=1S/C16H10ClFN4O2/c1-2-5-24-14-7-13(12(18)6-10(14)8-19)22-16(23)21-9-11(17)3-4-15(21)20-22/h2-4,6-7,9H,1,5H2
InChIKeyMGJQLGAMUAQNSN-UHFFFAOYSA-N
XLogP2.71
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.73
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Chloro-2-(4-cyano-2-fluoro-5-methoxyphenyl)-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one
CID 12040795
4-(6-Chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile
CID 12040827
4-(6-Chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-hydroxybenzonitrile
CID 12040850
[2-Cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate
CID 15790129
4-[4-[Dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile
CID 18948335
2-Ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
CID 18948337
5-Fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
CID 18948339
5-Fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile
CID 20713554
4-(3-Tert-butyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)-5-fluoro-2-prop-2-enoxybenzonitrile
CID 20798620
2-But-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
CID 20798654
4-difluoromethyl-4,5-dihydro-1-(4-methyl-3-methoxyphenyl)-3-methyl-1,2,4-triazol-5(1H)-one
CID 21274224
4-[3-(Difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile
CID 21959979

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile?
The IUPAC name of 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile (CID 12040828) is 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile.
What is the SMILES notation for 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile?
The canonical SMILES for 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile is C=CCOc1cc(-n2nc3ccc(Cl)cn3c2=O)c(F)cc1C#N.
What is the InChIKey of 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile?
The InChIKey is MGJQLGAMUAQNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN4O2/c1-2-5-24-14-7-13(12(18)6-10(14)8-19)22-16(23)21-9-11(17)3-4-15(21)20-22/h2-4,6-7,9H,1,5H2.
What are the key properties of 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile?
4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile has a molecular weight of 344.73 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile is sourced from PubChem (CID 12040828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).