7-(4-methylphenyl)-3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium

C13H11N5O3 — CID 650038

IUPAC7-(4-methylphenyl)-3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium
SMILESCc1ccc(-n2nc3c([n+]2[O-])CCc2c-3no[n+]2[O-])cc1
InChIInChI=1S/C13H11N5O3/c1-8-2-4-9(5-3-8)16-14-12-10(17(16)19)6-7-11-13(12)15-21-18(11)20/h2-5H,6-7H2,1H3
InChIKeySXPJWROCUJCVRW-UHFFFAOYSA-N
MW285.26 g/mol
LogP0.20
Rot. Bonds1

About 7-(4-methylphenyl)-3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium

7-(4-methylphenyl)-3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium (PubChem CID 650038) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is 7-(4-methylphenyl)-3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium.

Molecular Properties

Compound Name7-(4-methylphenyl)-3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium
PubChem CID650038
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC Name7-(4-methylphenyl)-3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium
SMILESCc1ccc(-n2nc3c([n+]2[O-])CCc2c-3no[n+]2[O-])cc1
InChIInChI=1S/C13H11N5O3/c1-8-2-4-9(5-3-8)16-14-12-10(17(16)19)6-7-11-13(12)15-21-18(11)20/h2-5H,6-7H2,1H3
InChIKeySXPJWROCUJCVRW-UHFFFAOYSA-N
XLogP0.20
TPSA97.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 50.20
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)-3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium?
The IUPAC name of 7-(4-methylphenyl)-3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium (CID 650038) is 7-(4-methylphenyl)-3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium.
What is the SMILES notation for 7-(4-methylphenyl)-3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium?
The canonical SMILES for 7-(4-methylphenyl)-3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium is Cc1ccc(-n2nc3c([n+]2[O-])CCc2c-3no[n+]2[O-])cc1.
What is the InChIKey of 7-(4-methylphenyl)-3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium?
The InChIKey is SXPJWROCUJCVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c1-8-2-4-9(5-3-8)16-14-12-10(17(16)19)6-7-11-13(12)15-21-18(11)20/h2-5H,6-7H2,1H3.
What are the key properties of 7-(4-methylphenyl)-3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium?
7-(4-methylphenyl)-3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium has a molecular weight of 285.26 g/mol, XLogP of 0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium is sourced from PubChem (CID 650038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).