2-ethenyl-4H-1,2,4-triazol-3-one

C4H5N3O — CID 137240478

IUPAC2-ethenyl-4H-1,2,4-triazol-3-one
SMILESC=Cn1nc[nH]c1=O
InChIInChI=1S/C4H5N3O/c1-2-7-4(8)5-3-6-7/h2-3H,1H2,(H,5,6,8)
InChIKeyOOAZNKVUKBKEMX-UHFFFAOYSA-N
MW111.10 g/mol
LogP-0.33
Rot. Bonds1

About 2-ethenyl-4H-1,2,4-triazol-3-one

2-ethenyl-4H-1,2,4-triazol-3-one (PubChem CID 137240478) has the molecular formula C4H5N3O and a molecular weight of 111.10 g/mol. Its IUPAC name is 2-ethenyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-ethenyl-4H-1,2,4-triazol-3-one
PubChem CID137240478
Molecular FormulaC4H5N3O
Molecular Weight111.10 g/mol
Exact Mass111.04
IUPAC Name2-ethenyl-4H-1,2,4-triazol-3-one
SMILESC=Cn1nc[nH]c1=O
InChIInChI=1S/C4H5N3O/c1-2-7-4(8)5-3-6-7/h2-3H,1H2,(H,5,6,8)
InChIKeyOOAZNKVUKBKEMX-UHFFFAOYSA-N
XLogP-0.33
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-ethenyl-4H-1,2,4-triazol-3-one (CID 137240478) is 2-ethenyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-ethenyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-ethenyl-4H-1,2,4-triazol-3-one is C=Cn1nc[nH]c1=O.
What is the InChIKey of 2-ethenyl-4H-1,2,4-triazol-3-one?
The InChIKey is OOAZNKVUKBKEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O/c1-2-7-4(8)5-3-6-7/h2-3H,1H2,(H,5,6,8).
What are the key properties of 2-ethenyl-4H-1,2,4-triazol-3-one?
2-ethenyl-4H-1,2,4-triazol-3-one has a molecular weight of 111.10 g/mol, XLogP of -0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137240478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).