2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]-5-phenyl-1,3,4-oxadiazole

C28H18N6O3 — CID 2215713

IUPAC2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]-5-phenyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(-c2nnc(-c3ccccc3)o2)ccc1-n1c(-c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C28H18N6O3/c35-34(36)24-18-22(28-32-31-27(37-28)21-14-8-3-9-15-21)16-17-23(24)33-25(19-10-4-1-5-11-19)29-30-26(33)20-12-6-2-7-13-20/h1-18H
InChIKeyFHAFTAUZRQXLBZ-UHFFFAOYSA-N
MW486.49 g/mol
LogP6.23
Rot. Bonds6

About 2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]-5-phenyl-1,3,4-oxadiazole

2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 2215713) has the molecular formula C28H18N6O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is 2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID2215713
Molecular FormulaC28H18N6O3
Molecular Weight486.49 g/mol
Exact Mass486.14
IUPAC Name2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]-5-phenyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(-c2nnc(-c3ccccc3)o2)ccc1-n1c(-c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C28H18N6O3/c35-34(36)24-18-22(28-32-31-27(37-28)21-14-8-3-9-15-21)16-17-23(24)33-25(19-10-4-1-5-11-19)29-30-26(33)20-12-6-2-7-13-20/h1-18H
InChIKeyFHAFTAUZRQXLBZ-UHFFFAOYSA-N
XLogP6.23
TPSA112.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]-5-phenyl-1,3,4-oxadiazole (CID 2215713) is 2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]-5-phenyl-1,3,4-oxadiazole is O=[N+]([O-])c1cc(-c2nnc(-c3ccccc3)o2)ccc1-n1c(-c2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of 2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is FHAFTAUZRQXLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N6O3/c35-34(36)24-18-22(28-32-31-27(37-28)21-14-8-3-9-15-21)16-17-23(24)33-25(19-10-4-1-5-11-19)29-30-26(33)20-12-6-2-7-13-20/h1-18H.
What are the key properties of 2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]-5-phenyl-1,3,4-oxadiazole?
2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 486.49 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 2215713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).