3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 2-chloropyridine-3-carboxylate

C15H13ClN4O3 — CID 56806397

IUPAC3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCCCn1nc2ccccn2c1=O)c1cccnc1Cl
InChIInChI=1S/C15H13ClN4O3/c16-13-11(5-3-7-17-13)14(21)23-10-4-9-20-15(22)19-8-2-1-6-12(19)18-20/h1-3,5-8H,4,9-10H2
InChIKeyMMLZFSXPPKARNW-UHFFFAOYSA-N
MW332.75 g/mol
LogP1.79
Rot. Bonds5

About 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 2-chloropyridine-3-carboxylate

3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 2-chloropyridine-3-carboxylate (PubChem CID 56806397) has the molecular formula C15H13ClN4O3 and a molecular weight of 332.75 g/mol. Its IUPAC name is 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 2-chloropyridine-3-carboxylate
PubChem CID56806397
Molecular FormulaC15H13ClN4O3
Molecular Weight332.75 g/mol
Exact Mass332.07
IUPAC Name3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCCCn1nc2ccccn2c1=O)c1cccnc1Cl
InChIInChI=1S/C15H13ClN4O3/c16-13-11(5-3-7-17-13)14(21)23-10-4-9-20-15(22)19-8-2-1-6-12(19)18-20/h1-3,5-8H,4,9-10H2
InChIKeyMMLZFSXPPKARNW-UHFFFAOYSA-N
XLogP1.79
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 2-chloropyridine-3-carboxylate?
The IUPAC name of 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 2-chloropyridine-3-carboxylate (CID 56806397) is 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 2-chloropyridine-3-carboxylate is O=C(OCCCn1nc2ccccn2c1=O)c1cccnc1Cl.
What is the InChIKey of 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 2-chloropyridine-3-carboxylate?
The InChIKey is MMLZFSXPPKARNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3/c16-13-11(5-3-7-17-13)14(21)23-10-4-9-20-15(22)19-8-2-1-6-12(19)18-20/h1-3,5-8H,4,9-10H2.
What are the key properties of 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 2-chloropyridine-3-carboxylate?
3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 2-chloropyridine-3-carboxylate has a molecular weight of 332.75 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 56806397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).