2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one

C24H16N6O4 — CID 122186828

IUPAC2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one
SMILESO=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C24H16N6O4/c31-24-25-21(16-7-3-1-4-8-16)22(17-9-5-2-6-10-17)28-29(24)15-20-26-27-23(34-20)18-11-13-19(14-12-18)30(32)33/h1-14H,15H2
InChIKeyLCPYSDJBXZLZLO-UHFFFAOYSA-N
MW452.43 g/mol
LogP3.98
Rot. Bonds6

About 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one

2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one (PubChem CID 122186828) has the molecular formula C24H16N6O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one.

Molecular Properties

Compound Name2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one
PubChem CID122186828
Molecular FormulaC24H16N6O4
Molecular Weight452.43 g/mol
Exact Mass452.12
IUPAC Name2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one
SMILESO=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C24H16N6O4/c31-24-25-21(16-7-3-1-4-8-16)22(17-9-5-2-6-10-17)28-29(24)15-20-26-27-23(34-20)18-11-13-19(14-12-18)30(32)33/h1-14H,15H2
InChIKeyLCPYSDJBXZLZLO-UHFFFAOYSA-N
XLogP3.98
TPSA129.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one?
The IUPAC name of 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one (CID 122186828) is 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one.
What is the SMILES notation for 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one?
The canonical SMILES for 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one is O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one?
The InChIKey is LCPYSDJBXZLZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N6O4/c31-24-25-21(16-7-3-1-4-8-16)22(17-9-5-2-6-10-17)28-29(24)15-20-26-27-23(34-20)18-11-13-19(14-12-18)30(32)33/h1-14H,15H2.
What are the key properties of 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one?
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one has a molecular weight of 452.43 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one is sourced from PubChem (CID 122186828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).