3-(1H-1,2,4-triazol-5-yl)-4H-oxatriazol-3-ium-5-one

C3H3N6O2+ — CID 135479511

IUPAC3-(1H-1,2,4-triazol-5-yl)-4H-oxatriazol-3-ium-5-one
SMILESO=c1[nH][n+](-c2ncn[nH]2)no1
InChIInChI=1S/C3H2N6O2/c10-3-7-9(8-11-3)2-4-1-5-6-2/h1H,(H-,4,5,6,7,8,10)/p+1
InChIKeyZHAUZUGVGDLFPG-UHFFFAOYSA-O
MW155.10 g/mol
LogP-2.24
Rot. Bonds1

About 3-(1H-1,2,4-triazol-5-yl)-4H-oxatriazol-3-ium-5-one

3-(1H-1,2,4-triazol-5-yl)-4H-oxatriazol-3-ium-5-one (PubChem CID 135479511) has the molecular formula C3H3N6O2+ and a molecular weight of 155.10 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-yl)-4H-oxatriazol-3-ium-5-one.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-yl)-4H-oxatriazol-3-ium-5-one
PubChem CID135479511
Molecular FormulaC3H3N6O2+
Molecular Weight155.10 g/mol
Exact Mass155.03
IUPAC Name3-(1H-1,2,4-triazol-5-yl)-4H-oxatriazol-3-ium-5-one
SMILESO=c1[nH][n+](-c2ncn[nH]2)no1
InChIInChI=1S/C3H2N6O2/c10-3-7-9(8-11-3)2-4-1-5-6-2/h1H,(H-,4,5,6,7,8,10)/p+1
InChIKeyZHAUZUGVGDLFPG-UHFFFAOYSA-O
XLogP-2.24
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.10
LogP ≤ 5-2.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-yl)-4H-oxatriazol-3-ium-5-one?
The IUPAC name of 3-(1H-1,2,4-triazol-5-yl)-4H-oxatriazol-3-ium-5-one (CID 135479511) is 3-(1H-1,2,4-triazol-5-yl)-4H-oxatriazol-3-ium-5-one.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-yl)-4H-oxatriazol-3-ium-5-one?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-yl)-4H-oxatriazol-3-ium-5-one is O=c1[nH][n+](-c2ncn[nH]2)no1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-yl)-4H-oxatriazol-3-ium-5-one?
The InChIKey is ZHAUZUGVGDLFPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H2N6O2/c10-3-7-9(8-11-3)2-4-1-5-6-2/h1H,(H-,4,5,6,7,8,10)/p+1.
What are the key properties of 3-(1H-1,2,4-triazol-5-yl)-4H-oxatriazol-3-ium-5-one?
3-(1H-1,2,4-triazol-5-yl)-4H-oxatriazol-3-ium-5-one has a molecular weight of 155.10 g/mol, XLogP of -2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-yl)-4H-oxatriazol-3-ium-5-one is sourced from PubChem (CID 135479511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).