5-nitro-7-phenyltriazolo[4,5-g][2,1,3]benzoxadiazol-4-ol

C12H6N6O4 — CID 135409219

IUPAC5-nitro-7-phenyltriazolo[4,5-g][2,1,3]benzoxadiazol-4-ol
SMILESO=[N+]([O-])c1c(O)c2nonc2c2nn(-c3ccccc3)nc12
InChIInChI=1S/C12H6N6O4/c19-12-10-8(15-22-16-10)7-9(11(12)18(20)21)14-17(13-7)6-4-2-1-3-5-6/h1-5,19H
InChIKeySHOLTNAKNPDSFG-UHFFFAOYSA-N
MW298.22 g/mol
LogP1.57
Rot. Bonds2

About 5-nitro-7-phenyltriazolo[4,5-g][2,1,3]benzoxadiazol-4-ol

5-nitro-7-phenyltriazolo[4,5-g][2,1,3]benzoxadiazol-4-ol (PubChem CID 135409219) has the molecular formula C12H6N6O4 and a molecular weight of 298.22 g/mol. Its IUPAC name is 5-nitro-7-phenyltriazolo[4,5-g][2,1,3]benzoxadiazol-4-ol.

Molecular Properties

Compound Name5-nitro-7-phenyltriazolo[4,5-g][2,1,3]benzoxadiazol-4-ol
PubChem CID135409219
Molecular FormulaC12H6N6O4
Molecular Weight298.22 g/mol
Exact Mass298.05
IUPAC Name5-nitro-7-phenyltriazolo[4,5-g][2,1,3]benzoxadiazol-4-ol
SMILESO=[N+]([O-])c1c(O)c2nonc2c2nn(-c3ccccc3)nc12
InChIInChI=1S/C12H6N6O4/c19-12-10-8(15-22-16-10)7-9(11(12)18(20)21)14-17(13-7)6-4-2-1-3-5-6/h1-5,19H
InChIKeySHOLTNAKNPDSFG-UHFFFAOYSA-N
XLogP1.57
TPSA133.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
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 5-nitro-7-phenyltriazolo[4,5-g][2,1,3]benzoxadiazol-4-ol?
The IUPAC name of 5-nitro-7-phenyltriazolo[4,5-g][2,1,3]benzoxadiazol-4-ol (CID 135409219) is 5-nitro-7-phenyltriazolo[4,5-g][2,1,3]benzoxadiazol-4-ol.
What is the SMILES notation for 5-nitro-7-phenyltriazolo[4,5-g][2,1,3]benzoxadiazol-4-ol?
The canonical SMILES for 5-nitro-7-phenyltriazolo[4,5-g][2,1,3]benzoxadiazol-4-ol is O=[N+]([O-])c1c(O)c2nonc2c2nn(-c3ccccc3)nc12.
What is the InChIKey of 5-nitro-7-phenyltriazolo[4,5-g][2,1,3]benzoxadiazol-4-ol?
The InChIKey is SHOLTNAKNPDSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N6O4/c19-12-10-8(15-22-16-10)7-9(11(12)18(20)21)14-17(13-7)6-4-2-1-3-5-6/h1-5,19H.
What are the key properties of 5-nitro-7-phenyltriazolo[4,5-g][2,1,3]benzoxadiazol-4-ol?
5-nitro-7-phenyltriazolo[4,5-g][2,1,3]benzoxadiazol-4-ol has a molecular weight of 298.22 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-7-phenyltriazolo[4,5-g][2,1,3]benzoxadiazol-4-ol is sourced from PubChem (CID 135409219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).