2-(4-nitrophenyl)-4,5-diphenyltriazole

C20H14N4O2 — CID 10246761

IUPAC2-(4-nitrophenyl)-4,5-diphenyltriazole
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H14N4O2/c25-24(26)18-13-11-17(12-14-18)23-21-19(15-7-3-1-4-8-15)20(22-23)16-9-5-2-6-10-16/h1-14H
InChIKeyRUGFOUVGGNRMBY-UHFFFAOYSA-N
MW342.36 g/mol
LogP4.51
Rot. Bonds4

About 2-(4-nitrophenyl)-4,5-diphenyltriazole

2-(4-nitrophenyl)-4,5-diphenyltriazole (PubChem CID 10246761) has the molecular formula C20H14N4O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-4,5-diphenyltriazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-4,5-diphenyltriazole
PubChem CID10246761
Molecular FormulaC20H14N4O2
Molecular Weight342.36 g/mol
Exact Mass342.11
IUPAC Name2-(4-nitrophenyl)-4,5-diphenyltriazole
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H14N4O2/c25-24(26)18-13-11-17(12-14-18)23-21-19(15-7-3-1-4-8-15)20(22-23)16-9-5-2-6-10-16/h1-14H
InChIKeyRUGFOUVGGNRMBY-UHFFFAOYSA-N
XLogP4.51
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 54.51
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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Related Compounds

1-Hydroxy-4-nitroso-2-oxido-3,5-diphenylpyrazol-2-ium
CID 314951
3-(4-nitrophenyl)-2,5-diphenyl-2H-tetrazol-3-ium bromide
CID 2915045
2-(4-Nitrophenyl)-3,5-diphenyltetrazol-2-ium;bromide
CID 671251
3-(4-nitrophenyl)-2,5-diphenyl-2H-tetrazo-lium chloride
CID 13783374
2,4,5-Triphenyl-1,2,3-triazol
CID 561195
4,5-Bis(4-methylphenyl)-2-phenyltriazole
CID 12519717
3,4-Bis(3-nitrophenyl)-1,2,5-oxadiazole 2-oxide
CID 286537
2-(4-Nitrophenyl)benzo[e]benzotriazole
CID 780890
[1,2,5]Oxadiazolo[3,4-d]pyridazine, diphenyl-, 1-oxide
CID 351287
Di-(p-nitrophenyl)furoxane
CID 11267426
1-Oxo-2,4,5-triphenyl-2H-1lambda~5~,2,3-triazole
CID 12649721
5-(4-nitrophenyl)-4-phenyl-1H-1,2,3-triazole
CID 149252697

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-4,5-diphenyltriazole?
The IUPAC name of 2-(4-nitrophenyl)-4,5-diphenyltriazole (CID 10246761) is 2-(4-nitrophenyl)-4,5-diphenyltriazole.
What is the SMILES notation for 2-(4-nitrophenyl)-4,5-diphenyltriazole?
The canonical SMILES for 2-(4-nitrophenyl)-4,5-diphenyltriazole is O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-4,5-diphenyltriazole?
The InChIKey is RUGFOUVGGNRMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2/c25-24(26)18-13-11-17(12-14-18)23-21-19(15-7-3-1-4-8-15)20(22-23)16-9-5-2-6-10-16/h1-14H.
What are the key properties of 2-(4-nitrophenyl)-4,5-diphenyltriazole?
2-(4-nitrophenyl)-4,5-diphenyltriazole has a molecular weight of 342.36 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-4,5-diphenyltriazole is sourced from PubChem (CID 10246761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).