1-(2-prop-2-enyltriazol-4-yl)ethanone

C7H9N3O — CID 12027242

IUPAC1-(2-prop-2-enyltriazol-4-yl)ethanone
SMILESC=CCn1ncc(C(C)=O)n1
InChIInChI=1S/C7H9N3O/c1-3-4-10-8-5-7(9-10)6(2)11/h3,5H,1,4H2,2H3
InChIKeyFSAWENJTJYCGBN-UHFFFAOYSA-N
MW151.17 g/mol
LogP0.67
Rot. Bonds3

About 1-(2-prop-2-enyltriazol-4-yl)ethanone

1-(2-prop-2-enyltriazol-4-yl)ethanone (PubChem CID 12027242) has the molecular formula C7H9N3O and a molecular weight of 151.17 g/mol. Its IUPAC name is 1-(2-prop-2-enyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(2-prop-2-enyltriazol-4-yl)ethanone
PubChem CID12027242
Molecular FormulaC7H9N3O
Molecular Weight151.17 g/mol
Exact Mass151.07
IUPAC Name1-(2-prop-2-enyltriazol-4-yl)ethanone
SMILESC=CCn1ncc(C(C)=O)n1
InChIInChI=1S/C7H9N3O/c1-3-4-10-8-5-7(9-10)6(2)11/h3,5H,1,4H2,2H3
InChIKeyFSAWENJTJYCGBN-UHFFFAOYSA-N
XLogP0.67
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-prop-2-enyltriazol-4-yl)ethanone?
The IUPAC name of 1-(2-prop-2-enyltriazol-4-yl)ethanone (CID 12027242) is 1-(2-prop-2-enyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(2-prop-2-enyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(2-prop-2-enyltriazol-4-yl)ethanone is C=CCn1ncc(C(C)=O)n1.
What is the InChIKey of 1-(2-prop-2-enyltriazol-4-yl)ethanone?
The InChIKey is FSAWENJTJYCGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O/c1-3-4-10-8-5-7(9-10)6(2)11/h3,5H,1,4H2,2H3.
What are the key properties of 1-(2-prop-2-enyltriazol-4-yl)ethanone?
1-(2-prop-2-enyltriazol-4-yl)ethanone has a molecular weight of 151.17 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-prop-2-enyltriazol-4-yl)ethanone is sourced from PubChem (CID 12027242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).