2-(4-methoxyphenyl)-3-oxido-1H-triazol-3-ium-5-one

C9H9N3O3 — CID 24975983

IUPAC2-(4-methoxyphenyl)-3-oxido-1H-triazol-3-ium-5-one
SMILESCOc1ccc(-n2[nH]c(=O)c[n+]2[O-])cc1
InChIInChI=1S/C9H9N3O3/c1-15-8-4-2-7(3-5-8)12-10-9(13)6-11(12)14/h2-6H,1H3,(H,10,13)
InChIKeyFSVNHCOQJUYSOK-UHFFFAOYSA-N
MW207.19 g/mol
LogP-0.19
Rot. Bonds2

About 2-(4-methoxyphenyl)-3-oxido-1H-triazol-3-ium-5-one

2-(4-methoxyphenyl)-3-oxido-1H-triazol-3-ium-5-one (PubChem CID 24975983) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-oxido-1H-triazol-3-ium-5-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-oxido-1H-triazol-3-ium-5-one
PubChem CID24975983
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Name2-(4-methoxyphenyl)-3-oxido-1H-triazol-3-ium-5-one
SMILESCOc1ccc(-n2[nH]c(=O)c[n+]2[O-])cc1
InChIInChI=1S/C9H9N3O3/c1-15-8-4-2-7(3-5-8)12-10-9(13)6-11(12)14/h2-6H,1H3,(H,10,13)
InChIKeyFSVNHCOQJUYSOK-UHFFFAOYSA-N
XLogP-0.19
TPSA73.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(4-methoxyphenyl)-3-oxido-1H-triazol-3-ium-5-one?
The IUPAC name of 2-(4-methoxyphenyl)-3-oxido-1H-triazol-3-ium-5-one (CID 24975983) is 2-(4-methoxyphenyl)-3-oxido-1H-triazol-3-ium-5-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-oxido-1H-triazol-3-ium-5-one?
The canonical SMILES for 2-(4-methoxyphenyl)-3-oxido-1H-triazol-3-ium-5-one is COc1ccc(-n2[nH]c(=O)c[n+]2[O-])cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-oxido-1H-triazol-3-ium-5-one?
The InChIKey is FSVNHCOQJUYSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c1-15-8-4-2-7(3-5-8)12-10-9(13)6-11(12)14/h2-6H,1H3,(H,10,13).
What are the key properties of 2-(4-methoxyphenyl)-3-oxido-1H-triazol-3-ium-5-one?
2-(4-methoxyphenyl)-3-oxido-1H-triazol-3-ium-5-one has a molecular weight of 207.19 g/mol, XLogP of -0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-oxido-1H-triazol-3-ium-5-one is sourced from PubChem (CID 24975983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).