2-[1-(4-nitrophenyl)triazol-4-yl]pyridine

C13H9N5O2 — CID 59022997

IUPAC2-[1-(4-nitrophenyl)triazol-4-yl]pyridine
SMILESO=[N+]([O-])c1ccc(-n2cc(-c3ccccn3)nn2)cc1
InChIInChI=1S/C13H9N5O2/c19-18(20)11-6-4-10(5-7-11)17-9-13(15-16-17)12-3-1-2-8-14-12/h1-9H
InChIKeyAURJHOSOOXAEHF-UHFFFAOYSA-N
MW267.25 g/mol
LogP2.24
Rot. Bonds3

About 2-[1-(4-nitrophenyl)triazol-4-yl]pyridine

2-[1-(4-nitrophenyl)triazol-4-yl]pyridine (PubChem CID 59022997) has the molecular formula C13H9N5O2 and a molecular weight of 267.25 g/mol. Its IUPAC name is 2-[1-(4-nitrophenyl)triazol-4-yl]pyridine.

Molecular Properties

Compound Name2-[1-(4-nitrophenyl)triazol-4-yl]pyridine
PubChem CID59022997
Molecular FormulaC13H9N5O2
Molecular Weight267.25 g/mol
Exact Mass267.08
IUPAC Name2-[1-(4-nitrophenyl)triazol-4-yl]pyridine
SMILESO=[N+]([O-])c1ccc(-n2cc(-c3ccccn3)nn2)cc1
InChIInChI=1S/C13H9N5O2/c19-18(20)11-6-4-10(5-7-11)17-9-13(15-16-17)12-3-1-2-8-14-12/h1-9H
InChIKeyAURJHOSOOXAEHF-UHFFFAOYSA-N
XLogP2.24
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

Quinoxaline, 6-nitro-
CID 96029
1-(4-nitrophenyl)-4-phenyl-1H-1,2,3-triazole
CID 1489313
1-(3-Nitro-4-pyridinyl)benzotriazole
CID 357341
1-(4-Nitrophenyl)-5-phenyl-1H-1,2,3-triazole
CID 747473
5-Methyl-1-(4-nitrophenyl)triazole
CID 781344
2-Methyl-6-nitroquinoxaline
CID 824610
2-(1-(p-tolyl)-1H-1,2,3-triazol-4-yl)pyridine
CID 56835100
2-[1-(2-Methylphenyl)triazol-4-yl]pyridine
CID 56835099
[3-[(4-Pyridin-3-yltriazol-1-yl)methyl]phenyl]boronic acid
CID 145963238
1-(3-Nitrophenyl)-5-phenyltriazole
CID 747474
1-Benzyl-4-(4-nitrophenyl)-1H-1,2,3-triazole
CID 44185779
2-Pyridinecarboxaldehyde, 2-(4-nitrophenyl)hydrazone
CID 289676

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-nitrophenyl)triazol-4-yl]pyridine?
The IUPAC name of 2-[1-(4-nitrophenyl)triazol-4-yl]pyridine (CID 59022997) is 2-[1-(4-nitrophenyl)triazol-4-yl]pyridine.
What is the SMILES notation for 2-[1-(4-nitrophenyl)triazol-4-yl]pyridine?
The canonical SMILES for 2-[1-(4-nitrophenyl)triazol-4-yl]pyridine is O=[N+]([O-])c1ccc(-n2cc(-c3ccccn3)nn2)cc1.
What is the InChIKey of 2-[1-(4-nitrophenyl)triazol-4-yl]pyridine?
The InChIKey is AURJHOSOOXAEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O2/c19-18(20)11-6-4-10(5-7-11)17-9-13(15-16-17)12-3-1-2-8-14-12/h1-9H.
What are the key properties of 2-[1-(4-nitrophenyl)triazol-4-yl]pyridine?
2-[1-(4-nitrophenyl)triazol-4-yl]pyridine has a molecular weight of 267.25 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-nitrophenyl)triazol-4-yl]pyridine is sourced from PubChem (CID 59022997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).