7-(4-methylphenyl)-6-oxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazol-6-ium

C13H11N5O2 — CID 748549

IUPAC7-(4-methylphenyl)-6-oxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazol-6-ium
SMILESCc1ccc(-n2nc3c([n+]2[O-])CCc2nonc2-3)cc1
InChIInChI=1S/C13H11N5O2/c1-8-2-4-9(5-3-8)17-14-13-11(18(17)19)7-6-10-12(13)16-20-15-10/h2-5H,6-7H2,1H3
InChIKeyFUYWSXHEJAWYOS-UHFFFAOYSA-N
MW269.26 g/mol
LogP0.96
Rot. Bonds1

About 7-(4-methylphenyl)-6-oxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazol-6-ium

7-(4-methylphenyl)-6-oxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazol-6-ium (PubChem CID 748549) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 7-(4-methylphenyl)-6-oxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazol-6-ium.

Molecular Properties

Compound Name7-(4-methylphenyl)-6-oxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazol-6-ium
PubChem CID748549
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name7-(4-methylphenyl)-6-oxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazol-6-ium
SMILESCc1ccc(-n2nc3c([n+]2[O-])CCc2nonc2-3)cc1
InChIInChI=1S/C13H11N5O2/c1-8-2-4-9(5-3-8)17-14-13-11(18(17)19)7-6-10-12(13)16-20-15-10/h2-5H,6-7H2,1H3
InChIKeyFUYWSXHEJAWYOS-UHFFFAOYSA-N
XLogP0.96
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-6-oxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazol-6-ium?
The IUPAC name of 7-(4-methylphenyl)-6-oxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazol-6-ium (CID 748549) is 7-(4-methylphenyl)-6-oxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazol-6-ium.
What is the SMILES notation for 7-(4-methylphenyl)-6-oxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazol-6-ium?
The canonical SMILES for 7-(4-methylphenyl)-6-oxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazol-6-ium is Cc1ccc(-n2nc3c([n+]2[O-])CCc2nonc2-3)cc1.
What is the InChIKey of 7-(4-methylphenyl)-6-oxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazol-6-ium?
The InChIKey is FUYWSXHEJAWYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-8-2-4-9(5-3-8)17-14-13-11(18(17)19)7-6-10-12(13)16-20-15-10/h2-5H,6-7H2,1H3.
What are the key properties of 7-(4-methylphenyl)-6-oxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazol-6-ium?
7-(4-methylphenyl)-6-oxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazol-6-ium has a molecular weight of 269.26 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-6-oxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazol-6-ium is sourced from PubChem (CID 748549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).