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

C12H8N4O2 — CID 1266290

IUPAC3-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=[N+]([O-])c1cccc(-c2nnc3ccccn23)c1
InChIInChI=1S/C12H8N4O2/c17-16(18)10-5-3-4-9(8-10)12-14-13-11-6-1-2-7-15(11)12/h1-8H
InChIKeyHRMUSJLYQTVZQZ-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.30
Rot. Bonds2

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

3-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 1266290) has the molecular formula C12H8N4O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID1266290
Molecular FormulaC12H8N4O2
Molecular Weight240.22 g/mol
Exact Mass240.06
IUPAC Name3-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=[N+]([O-])c1cccc(-c2nnc3ccccn23)c1
InChIInChI=1S/C12H8N4O2/c17-16(18)10-5-3-4-9(8-10)12-14-13-11-6-1-2-7-15(11)12/h1-8H
InChIKeyHRMUSJLYQTVZQZ-UHFFFAOYSA-N
XLogP2.30
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 1266290) is 3-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine is O=[N+]([O-])c1cccc(-c2nnc3ccccn23)c1.
What is the InChIKey of 3-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is HRMUSJLYQTVZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2/c17-16(18)10-5-3-4-9(8-10)12-14-13-11-6-1-2-7-15(11)12/h1-8H.
What are the key properties of 3-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 240.22 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 1266290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).