(E)-1-(3-ethyltriazol-4-yl)but-2-en-1-one

C8H11N3O — CID 130484243

IUPAC(E)-1-(3-ethyltriazol-4-yl)but-2-en-1-one
SMILESC/C=C/C(=O)c1cnnn1CC
InChIInChI=1S/C8H11N3O/c1-3-5-8(12)7-6-9-10-11(7)4-2/h3,5-6H,4H2,1-2H3/b5-3+
InChIKeyISDGAWREYGQKEF-HWKANZROSA-N
MW165.20 g/mol
LogP1.06
Rot. Bonds3

About (E)-1-(3-ethyltriazol-4-yl)but-2-en-1-one

(E)-1-(3-ethyltriazol-4-yl)but-2-en-1-one (PubChem CID 130484243) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is (E)-1-(3-ethyltriazol-4-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-ethyltriazol-4-yl)but-2-en-1-one
PubChem CID130484243
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name(E)-1-(3-ethyltriazol-4-yl)but-2-en-1-one
SMILESC/C=C/C(=O)c1cnnn1CC
InChIInChI=1S/C8H11N3O/c1-3-5-8(12)7-6-9-10-11(7)4-2/h3,5-6H,4H2,1-2H3/b5-3+
InChIKeyISDGAWREYGQKEF-HWKANZROSA-N
XLogP1.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethyltriazol-4-yl)-2,2-dimethylpropan-1-one
CID 126974247
4-(3-ethyltriazol-4-yl)-4-oxobutanoic acid
CID 84733430
1-ethyl-5-prop-1-en-2-yltriazole
CID 115011317
dipotassium;methyl 3-ethyltriazole-4-carboxylate;carbonate
CID 70106482
2-ethyl-1-(3-ethyltriazol-4-yl)-2-pyrrolidin-1-ylbutan-1-one
CID 114213074
N-(cyanomethyl)-3-ethyltriazole-4-carboxamide
CID 130991623
(E)-1-(2-propylpyrazol-3-yl)but-2-en-1-one
CID 103453337
1-(3-ethyltriazol-4-yl)-2-piperidin-4-ylethanone
CID 84735384
(4-tert-butylcyclohexyl)-(3-ethyltriazol-4-yl)methanone
CID 114213063
1-(3-ethyltriazol-4-yl)-2-(4-methoxyphenyl)ethanone
CID 114213055
1,4-dithian-2-yl-(3-ethyltriazol-4-yl)methanone
CID 130484221
(4-ethoxyoxan-4-yl)-(3-ethyltriazol-4-yl)methanone
CID 114213083

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-ethyltriazol-4-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(3-ethyltriazol-4-yl)but-2-en-1-one (CID 130484243) is (E)-1-(3-ethyltriazol-4-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(3-ethyltriazol-4-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(3-ethyltriazol-4-yl)but-2-en-1-one is C/C=C/C(=O)c1cnnn1CC.
What is the InChIKey of (E)-1-(3-ethyltriazol-4-yl)but-2-en-1-one?
The InChIKey is ISDGAWREYGQKEF-HWKANZROSA-N. The full InChI is InChI=1S/C8H11N3O/c1-3-5-8(12)7-6-9-10-11(7)4-2/h3,5-6H,4H2,1-2H3/b5-3+.
What are the key properties of (E)-1-(3-ethyltriazol-4-yl)but-2-en-1-one?
(E)-1-(3-ethyltriazol-4-yl)but-2-en-1-one has a molecular weight of 165.20 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-ethyltriazol-4-yl)but-2-en-1-one is sourced from PubChem (CID 130484243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).