2-oxo-2-(1H-1,2,4-triazol-5-yl)acetaldehyde

C4H3N3O2 — CID 56999805

IUPAC2-oxo-2-(1H-1,2,4-triazol-5-yl)acetaldehyde
SMILESO=CC(=O)c1ncn[nH]1
InChIInChI=1S/C4H3N3O2/c8-1-3(9)4-5-2-6-7-4/h1-2H,(H,5,6,7)
InChIKeyFIWBCBVWGIIDCZ-UHFFFAOYSA-N
MW125.09 g/mol
LogP-0.81
Rot. Bonds2

About 2-oxo-2-(1H-1,2,4-triazol-5-yl)acetaldehyde

2-oxo-2-(1H-1,2,4-triazol-5-yl)acetaldehyde (PubChem CID 56999805) has the molecular formula C4H3N3O2 and a molecular weight of 125.09 g/mol. Its IUPAC name is 2-oxo-2-(1H-1,2,4-triazol-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-oxo-2-(1H-1,2,4-triazol-5-yl)acetaldehyde
PubChem CID56999805
Molecular FormulaC4H3N3O2
Molecular Weight125.09 g/mol
Exact Mass125.02
IUPAC Name2-oxo-2-(1H-1,2,4-triazol-5-yl)acetaldehyde
SMILESO=CC(=O)c1ncn[nH]1
InChIInChI=1S/C4H3N3O2/c8-1-3(9)4-5-2-6-7-4/h1-2H,(H,5,6,7)
InChIKeyFIWBCBVWGIIDCZ-UHFFFAOYSA-N
XLogP-0.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.09
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(1H-1,2,4-triazol-5-yl)acetaldehyde?
The IUPAC name of 2-oxo-2-(1H-1,2,4-triazol-5-yl)acetaldehyde (CID 56999805) is 2-oxo-2-(1H-1,2,4-triazol-5-yl)acetaldehyde.
What is the SMILES notation for 2-oxo-2-(1H-1,2,4-triazol-5-yl)acetaldehyde?
The canonical SMILES for 2-oxo-2-(1H-1,2,4-triazol-5-yl)acetaldehyde is O=CC(=O)c1ncn[nH]1.
What is the InChIKey of 2-oxo-2-(1H-1,2,4-triazol-5-yl)acetaldehyde?
The InChIKey is FIWBCBVWGIIDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3O2/c8-1-3(9)4-5-2-6-7-4/h1-2H,(H,5,6,7).
What are the key properties of 2-oxo-2-(1H-1,2,4-triazol-5-yl)acetaldehyde?
2-oxo-2-(1H-1,2,4-triazol-5-yl)acetaldehyde has a molecular weight of 125.09 g/mol, XLogP of -0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(1H-1,2,4-triazol-5-yl)acetaldehyde is sourced from PubChem (CID 56999805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).