1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone

C13H13N3O — CID 82204785

IUPAC1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone
SMILESC=CCn1nnc(C(C)=O)c1-c1ccccc1
InChIInChI=1S/C13H13N3O/c1-3-9-16-13(11-7-5-4-6-8-11)12(10(2)17)14-15-16/h3-8H,1,9H2,2H3
InChIKeyDFXPWXNDCKRUNL-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.33
Rot. Bonds4

About 1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone

1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone (PubChem CID 82204785) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone
PubChem CID82204785
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone
SMILESC=CCn1nnc(C(C)=O)c1-c1ccccc1
InChIInChI=1S/C13H13N3O/c1-3-9-16-13(11-7-5-4-6-8-11)12(10(2)17)14-15-16/h3-8H,1,9H2,2H3
InChIKeyDFXPWXNDCKRUNL-UHFFFAOYSA-N
XLogP2.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-ethyl-5-phenyltriazol-4-yl)ethanone
CID 82207520
2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid
CID 82202879
1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone
CID 82208841
5-(4-nitrophenyl)-1-prop-2-enyltriazole-4-carboxylic acid
CID 82204453
2-(4-acetyl-5-phenyltriazol-1-yl)-1-piperidin-1-ylethanone
CID 94942791
butyl 2-(4-acetyl-5-phenyltriazol-1-yl)acetate
CID 82202839
5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid
CID 82204462
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
1-(1-naphthalen-1-yl-5-phenyltriazol-4-yl)ethanone
CID 94939684
1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
CID 102642587
3-prop-2-enylbenzo[f]benzotriazole-4,9-dione
CID 66750002
5-(4-methyl-5-phenyltriazol-1-yl)pentan-2-one
CID 167574647

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone?
The IUPAC name of 1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone (CID 82204785) is 1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone is C=CCn1nnc(C(C)=O)c1-c1ccccc1.
What is the InChIKey of 1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone?
The InChIKey is DFXPWXNDCKRUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-3-9-16-13(11-7-5-4-6-8-11)12(10(2)17)14-15-16/h3-8H,1,9H2,2H3.
What are the key properties of 1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone?
1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone has a molecular weight of 227.27 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone is sourced from PubChem (CID 82204785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).