3-(4-methylphenyl)-4H-oxatriazol-3-ium-5-one

C8H8N3O2+ — CID 135424435

IUPAC3-(4-methylphenyl)-4H-oxatriazol-3-ium-5-one
SMILESCc1ccc(-[n+]2noc(=O)[nH]2)cc1
InChIInChI=1S/C8H7N3O2/c1-6-2-4-7(5-3-6)11-9-8(12)13-10-11/h2-5H,1H3/p+1
InChIKeyVVXIEENYCQZDJS-UHFFFAOYSA-O
MW178.17 g/mol
LogP-0.05
Rot. Bonds1

About 3-(4-methylphenyl)-4H-oxatriazol-3-ium-5-one

3-(4-methylphenyl)-4H-oxatriazol-3-ium-5-one (PubChem CID 135424435) has the molecular formula C8H8N3O2+ and a molecular weight of 178.17 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4H-oxatriazol-3-ium-5-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-4H-oxatriazol-3-ium-5-one
PubChem CID135424435
Molecular FormulaC8H8N3O2+
Molecular Weight178.17 g/mol
Exact Mass178.06
IUPAC Name3-(4-methylphenyl)-4H-oxatriazol-3-ium-5-one
SMILESCc1ccc(-[n+]2noc(=O)[nH]2)cc1
InChIInChI=1S/C8H7N3O2/c1-6-2-4-7(5-3-6)11-9-8(12)13-10-11/h2-5H,1H3/p+1
InChIKeyVVXIEENYCQZDJS-UHFFFAOYSA-O
XLogP-0.05
TPSA62.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-3-p-tolyltriazene
CID 30492
1-p-Tolylsemicarbazide
CID 99498
3-(4-Methylphenyl)-1,2,3,4-oxatriazol-5-ol
CID 683666
Dipropan-2-yl 3-(4-methylphenyl)triazane-1,2-dicarboxylate
CID 342007
Hydrazinecarboxaldehyde, 2-(4-methylphenyl)-
CID 123474
Ethyl 2-(4-Cyanophenyl)hydrazinecarboxylate
CID 85974302
Triazen-3-ol, 3-propyl-1-(p-tolyl)-
CID 163635870
Acetic acid, 2-(4-methylphenyl)hydrazide
CID 539992
Triazen-3-ol, 3-methyl-1-(p-tolyl)-
CID 171384767
Triazen-3-ol, 3-ethyl-1-(p-tolyl)-
CID 171384866
Tert-butyl 2-(4-cyanophenyl)hydrazinecarboxylate
CID 11207040
Methyl 2-(p-tolyl)hydrazine-1-carboxylate
CID 12669539

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4H-oxatriazol-3-ium-5-one?
The IUPAC name of 3-(4-methylphenyl)-4H-oxatriazol-3-ium-5-one (CID 135424435) is 3-(4-methylphenyl)-4H-oxatriazol-3-ium-5-one.
What is the SMILES notation for 3-(4-methylphenyl)-4H-oxatriazol-3-ium-5-one?
The canonical SMILES for 3-(4-methylphenyl)-4H-oxatriazol-3-ium-5-one is Cc1ccc(-[n+]2noc(=O)[nH]2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4H-oxatriazol-3-ium-5-one?
The InChIKey is VVXIEENYCQZDJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7N3O2/c1-6-2-4-7(5-3-6)11-9-8(12)13-10-11/h2-5H,1H3/p+1.
What are the key properties of 3-(4-methylphenyl)-4H-oxatriazol-3-ium-5-one?
3-(4-methylphenyl)-4H-oxatriazol-3-ium-5-one has a molecular weight of 178.17 g/mol, XLogP of -0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4H-oxatriazol-3-ium-5-one is sourced from PubChem (CID 135424435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).