2-(4-nitrophenyl)-1,5-diphenyl-1,2,4-triazol-3-one

C20H14N4O3 — CID 134915447

IUPAC2-(4-nitrophenyl)-1,5-diphenyl-1,2,4-triazol-3-one
SMILESO=c1nc(-c2ccccc2)n(-c2ccccc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14N4O3/c25-20-21-19(15-7-3-1-4-8-15)22(16-9-5-2-6-10-16)23(20)17-11-13-18(14-12-17)24(26)27/h1-14H
InChIKeyRMMNZOOIDBTZGA-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.60
Rot. Bonds4

About 2-(4-nitrophenyl)-1,5-diphenyl-1,2,4-triazol-3-one

2-(4-nitrophenyl)-1,5-diphenyl-1,2,4-triazol-3-one (PubChem CID 134915447) has the molecular formula C20H14N4O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1,5-diphenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1,5-diphenyl-1,2,4-triazol-3-one
PubChem CID134915447
Molecular FormulaC20H14N4O3
Molecular Weight358.36 g/mol
Exact Mass358.11
IUPAC Name2-(4-nitrophenyl)-1,5-diphenyl-1,2,4-triazol-3-one
SMILESO=c1nc(-c2ccccc2)n(-c2ccccc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14N4O3/c25-20-21-19(15-7-3-1-4-8-15)22(16-9-5-2-6-10-16)23(20)17-11-13-18(14-12-17)24(26)27/h1-14H
InChIKeyRMMNZOOIDBTZGA-UHFFFAOYSA-N
XLogP3.60
TPSA82.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1,5-diphenyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-nitrophenyl)-1,5-diphenyl-1,2,4-triazol-3-one (CID 134915447) is 2-(4-nitrophenyl)-1,5-diphenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-nitrophenyl)-1,5-diphenyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-nitrophenyl)-1,5-diphenyl-1,2,4-triazol-3-one is O=c1nc(-c2ccccc2)n(-c2ccccc2)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-1,5-diphenyl-1,2,4-triazol-3-one?
The InChIKey is RMMNZOOIDBTZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3/c25-20-21-19(15-7-3-1-4-8-15)22(16-9-5-2-6-10-16)23(20)17-11-13-18(14-12-17)24(26)27/h1-14H.
What are the key properties of 2-(4-nitrophenyl)-1,5-diphenyl-1,2,4-triazol-3-one?
2-(4-nitrophenyl)-1,5-diphenyl-1,2,4-triazol-3-one has a molecular weight of 358.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1,5-diphenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 134915447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).