5-[1-(3-nitrophenyl)-5-phenyltriazol-4-yl]-4-phenyloxadiazole

C22H14N6O3 — CID 177310776

IUPAC5-[1-(3-nitrophenyl)-5-phenyltriazol-4-yl]-4-phenyloxadiazole
SMILESO=[N+]([O-])c1cccc(-n2nnc(-c3onnc3-c3ccccc3)c2-c2ccccc2)c1
InChIInChI=1S/C22H14N6O3/c29-28(30)18-13-7-12-17(14-18)27-21(16-10-5-2-6-11-16)20(23-25-27)22-19(24-26-31-22)15-8-3-1-4-9-15/h1-14H
InChIKeyKPUZKVAERJFUNO-UHFFFAOYSA-N
MW410.39 g/mol
LogP4.56
Rot. Bonds5

About 5-[1-(3-nitrophenyl)-5-phenyltriazol-4-yl]-4-phenyloxadiazole

5-[1-(3-nitrophenyl)-5-phenyltriazol-4-yl]-4-phenyloxadiazole (PubChem CID 177310776) has the molecular formula C22H14N6O3 and a molecular weight of 410.39 g/mol. Its IUPAC name is 5-[1-(3-nitrophenyl)-5-phenyltriazol-4-yl]-4-phenyloxadiazole.

Molecular Properties

Compound Name5-[1-(3-nitrophenyl)-5-phenyltriazol-4-yl]-4-phenyloxadiazole
PubChem CID177310776
Molecular FormulaC22H14N6O3
Molecular Weight410.39 g/mol
Exact Mass410.11
IUPAC Name5-[1-(3-nitrophenyl)-5-phenyltriazol-4-yl]-4-phenyloxadiazole
SMILESO=[N+]([O-])c1cccc(-n2nnc(-c3onnc3-c3ccccc3)c2-c2ccccc2)c1
InChIInChI=1S/C22H14N6O3/c29-28(30)18-13-7-12-17(14-18)27-21(16-10-5-2-6-11-16)20(23-25-27)22-19(24-26-31-22)15-8-3-1-4-9-15/h1-14H
InChIKeyKPUZKVAERJFUNO-UHFFFAOYSA-N
XLogP4.56
TPSA112.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 54.56
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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Related Compounds

1-(3-nitrophenyl)-5-pyridin-4-yltriazole-4-carbonitrile
CID 82200081
5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde
CID 82200066
[5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine
CID 94939829
1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 23069975
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82200088
1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 82200045
5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile
CID 82200076
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
1-(4-nitrophenyl)-3,4,5-triphenylpyrazole
CID 59515058
formic acid;1-nitro-3-phenylbenzene
CID 158057338

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-nitrophenyl)-5-phenyltriazol-4-yl]-4-phenyloxadiazole?
The IUPAC name of 5-[1-(3-nitrophenyl)-5-phenyltriazol-4-yl]-4-phenyloxadiazole (CID 177310776) is 5-[1-(3-nitrophenyl)-5-phenyltriazol-4-yl]-4-phenyloxadiazole.
What is the SMILES notation for 5-[1-(3-nitrophenyl)-5-phenyltriazol-4-yl]-4-phenyloxadiazole?
The canonical SMILES for 5-[1-(3-nitrophenyl)-5-phenyltriazol-4-yl]-4-phenyloxadiazole is O=[N+]([O-])c1cccc(-n2nnc(-c3onnc3-c3ccccc3)c2-c2ccccc2)c1.
What is the InChIKey of 5-[1-(3-nitrophenyl)-5-phenyltriazol-4-yl]-4-phenyloxadiazole?
The InChIKey is KPUZKVAERJFUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N6O3/c29-28(30)18-13-7-12-17(14-18)27-21(16-10-5-2-6-11-16)20(23-25-27)22-19(24-26-31-22)15-8-3-1-4-9-15/h1-14H.
What are the key properties of 5-[1-(3-nitrophenyl)-5-phenyltriazol-4-yl]-4-phenyloxadiazole?
5-[1-(3-nitrophenyl)-5-phenyltriazol-4-yl]-4-phenyloxadiazole has a molecular weight of 410.39 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-nitrophenyl)-5-phenyltriazol-4-yl]-4-phenyloxadiazole is sourced from PubChem (CID 177310776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).