3-(1H-1,2,4-triazol-5-yl)prop-1-en-1-one

C5H5N3O — CID 18770369

IUPAC3-(1H-1,2,4-triazol-5-yl)prop-1-en-1-one
SMILESO=C=CCc1ncn[nH]1
InChIInChI=1S/C5H5N3O/c9-3-1-2-5-6-4-7-8-5/h1,4H,2H2,(H,6,7,8)
InChIKeyMADYJQUZOGMWCN-UHFFFAOYSA-N
MW123.11 g/mol
LogP-0.26
Rot. Bonds2

About 3-(1H-1,2,4-triazol-5-yl)prop-1-en-1-one

3-(1H-1,2,4-triazol-5-yl)prop-1-en-1-one (PubChem CID 18770369) has the molecular formula C5H5N3O and a molecular weight of 123.11 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-yl)prop-1-en-1-one.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-yl)prop-1-en-1-one
PubChem CID18770369
Molecular FormulaC5H5N3O
Molecular Weight123.11 g/mol
Exact Mass123.04
IUPAC Name3-(1H-1,2,4-triazol-5-yl)prop-1-en-1-one
SMILESO=C=CCc1ncn[nH]1
InChIInChI=1S/C5H5N3O/c9-3-1-2-5-6-4-7-8-5/h1,4H,2H2,(H,6,7,8)
InChIKeyMADYJQUZOGMWCN-UHFFFAOYSA-N
XLogP-0.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 5-0.26
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 3-(1H-1,2,4-triazol-5-yl)prop-1-en-1-one?
The IUPAC name of 3-(1H-1,2,4-triazol-5-yl)prop-1-en-1-one (CID 18770369) is 3-(1H-1,2,4-triazol-5-yl)prop-1-en-1-one.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-yl)prop-1-en-1-one?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-yl)prop-1-en-1-one is O=C=CCc1ncn[nH]1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-yl)prop-1-en-1-one?
The InChIKey is MADYJQUZOGMWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O/c9-3-1-2-5-6-4-7-8-5/h1,4H,2H2,(H,6,7,8).
What are the key properties of 3-(1H-1,2,4-triazol-5-yl)prop-1-en-1-one?
3-(1H-1,2,4-triazol-5-yl)prop-1-en-1-one has a molecular weight of 123.11 g/mol, XLogP of -0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-yl)prop-1-en-1-one is sourced from PubChem (CID 18770369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).