5-chloro-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine

C12H7ClN4O2 — CID 706317

IUPAC5-chloro-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=[N+]([O-])c1ccc(-c2nnc3cccc(Cl)n23)cc1
InChIInChI=1S/C12H7ClN4O2/c13-10-2-1-3-11-14-15-12(16(10)11)8-4-6-9(7-5-8)17(18)19/h1-7H
InChIKeyYEGQOSXILBGMSQ-UHFFFAOYSA-N
MW274.67 g/mol
LogP2.96
Rot. Bonds2

About 5-chloro-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine

5-chloro-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 706317) has the molecular formula C12H7ClN4O2 and a molecular weight of 274.67 g/mol. Its IUPAC name is 5-chloro-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name5-chloro-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID706317
Molecular FormulaC12H7ClN4O2
Molecular Weight274.67 g/mol
Exact Mass274.03
IUPAC Name5-chloro-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=[N+]([O-])c1ccc(-c2nnc3cccc(Cl)n23)cc1
InChIInChI=1S/C12H7ClN4O2/c13-10-2-1-3-11-14-15-12(16(10)11)8-4-6-9(7-5-8)17(18)19/h1-7H
InChIKeyYEGQOSXILBGMSQ-UHFFFAOYSA-N
XLogP2.96
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.67
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-3-(3-nitrophenyl)[1,2,4]triazolo[4,3-a]pyridine
CID 623626
6-Chloro-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 911462
6-Chloro-3-(2,6-dichloro-phenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 706624
3-Methyl-6-(m-chlorophenyl)-1,2,4-triazolo[4,3-b]pyridazine
CID 12726827
5-Chloro-3-(2,4-dichlorophenyl)[1,2,4]triazolo[4,3-a]pyridine
CID 686752
5-Chloro-3-p-tolyl-[1,2,4]triazolo[4,3-a]pyridine
CID 610469
5-Chloro-3-(2,6-dichlorophenyl)[1,2,4]triazolo[4,3-a]pyridine
CID 627056
3-(3-Nitrophenyl)[1,2,4]triazolo[4,3-a]pyridine
CID 1266290
3-(3-Nitrophenyl)-6-(piperidin-1-yl)[1,2,4]triazolo[4,3-b]pyridazine
CID 49830918
5-Chloro-3-(2-chloro-6-fluorophenyl)[1,2,4]triazolo[4,3-a]pyridine
CID 624553
5-Chloro-3-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-a]pyridine
CID 705690
5-Chloro-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-a]pyridine
CID 706212

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 5-chloro-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 706317) is 5-chloro-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 5-chloro-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 5-chloro-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine is O=[N+]([O-])c1ccc(-c2nnc3cccc(Cl)n23)cc1.
What is the InChIKey of 5-chloro-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is YEGQOSXILBGMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O2/c13-10-2-1-3-11-14-15-12(16(10)11)8-4-6-9(7-5-8)17(18)19/h1-7H.
What are the key properties of 5-chloro-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine?
5-chloro-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 274.67 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 706317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).