2-(1H-1,2,4-triazol-5-yl)ethenone

C4H3N3O — CID 22708687

IUPAC2-(1H-1,2,4-triazol-5-yl)ethenone
SMILESO=C=Cc1ncn[nH]1
InChIInChI=1S/C4H3N3O/c8-2-1-4-5-3-6-7-4/h1,3H,(H,5,6,7)
InChIKeyXOVGRZIMZHFGRY-UHFFFAOYSA-N
MW109.09 g/mol
LogP-0.35
Rot. Bonds1

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

2-(1H-1,2,4-triazol-5-yl)ethenone (PubChem CID 22708687) has the molecular formula C4H3N3O and a molecular weight of 109.09 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-yl)ethenone.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-yl)ethenone
PubChem CID22708687
Molecular FormulaC4H3N3O
Molecular Weight109.09 g/mol
Exact Mass109.03
IUPAC Name2-(1H-1,2,4-triazol-5-yl)ethenone
SMILESO=C=Cc1ncn[nH]1
InChIInChI=1S/C4H3N3O/c8-2-1-4-5-3-6-7-4/h1,3H,(H,5,6,7)
InChIKeyXOVGRZIMZHFGRY-UHFFFAOYSA-N
XLogP-0.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.09
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-yl)ethenone?
The IUPAC name of 2-(1H-1,2,4-triazol-5-yl)ethenone (CID 22708687) is 2-(1H-1,2,4-triazol-5-yl)ethenone.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-yl)ethenone?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-yl)ethenone is O=C=Cc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-yl)ethenone?
The InChIKey is XOVGRZIMZHFGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3O/c8-2-1-4-5-3-6-7-4/h1,3H,(H,5,6,7).
What are the key properties of 2-(1H-1,2,4-triazol-5-yl)ethenone?
2-(1H-1,2,4-triazol-5-yl)ethenone has a molecular weight of 109.09 g/mol, XLogP of -0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-yl)ethenone is sourced from PubChem (CID 22708687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).