2-(benzotriazol-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole

C15H10N6O3 — CID 86233364

IUPAC2-(benzotriazol-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(Cn3nnc4ccccc43)o2)cc1
InChIInChI=1S/C15H10N6O3/c22-21(23)11-7-5-10(6-8-11)15-18-17-14(24-15)9-20-13-4-2-1-3-12(13)16-19-20/h1-8H,9H2
InChIKeyFOBUYDAEAIXYIP-UHFFFAOYSA-N
MW322.28 g/mol
LogP2.44
Rot. Bonds4

About 2-(benzotriazol-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-(benzotriazol-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 86233364) has the molecular formula C15H10N6O3 and a molecular weight of 322.28 g/mol. Its IUPAC name is 2-(benzotriazol-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(benzotriazol-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID86233364
Molecular FormulaC15H10N6O3
Molecular Weight322.28 g/mol
Exact Mass322.08
IUPAC Name2-(benzotriazol-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(Cn3nnc4ccccc43)o2)cc1
InChIInChI=1S/C15H10N6O3/c22-21(23)11-7-5-10(6-8-11)15-18-17-14(24-15)9-20-13-4-2-1-3-12(13)16-19-20/h1-8H,9H2
InChIKeyFOBUYDAEAIXYIP-UHFFFAOYSA-N
XLogP2.44
TPSA112.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 52.44
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-(benzotriazol-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(benzotriazol-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 86233364) is 2-(benzotriazol-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(benzotriazol-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(benzotriazol-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(-c2nnc(Cn3nnc4ccccc43)o2)cc1.
What is the InChIKey of 2-(benzotriazol-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is FOBUYDAEAIXYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N6O3/c22-21(23)11-7-5-10(6-8-11)15-18-17-14(24-15)9-20-13-4-2-1-3-12(13)16-19-20/h1-8H,9H2.
What are the key properties of 2-(benzotriazol-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-(benzotriazol-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 322.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 86233364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).