4-(3-ethyltriazol-4-yl)-4-oxobutanoic acid

C8H11N3O3 — CID 84733430

IUPAC4-(3-ethyltriazol-4-yl)-4-oxobutanoic acid
SMILESCCn1nncc1C(=O)CCC(=O)O
InChIInChI=1S/C8H11N3O3/c1-2-11-6(5-9-10-11)7(12)3-4-8(13)14/h5H,2-4H2,1H3,(H,13,14)
InChIKeyFBWQZQIISJBXFZ-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.35
Rot. Bonds5

About 4-(3-ethyltriazol-4-yl)-4-oxobutanoic acid

4-(3-ethyltriazol-4-yl)-4-oxobutanoic acid (PubChem CID 84733430) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-(3-ethyltriazol-4-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-ethyltriazol-4-yl)-4-oxobutanoic acid
PubChem CID84733430
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name4-(3-ethyltriazol-4-yl)-4-oxobutanoic acid
SMILESCCn1nncc1C(=O)CCC(=O)O
InChIInChI=1S/C8H11N3O3/c1-2-11-6(5-9-10-11)7(12)3-4-8(13)14/h5H,2-4H2,1H3,(H,13,14)
InChIKeyFBWQZQIISJBXFZ-UHFFFAOYSA-N
XLogP0.35
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-propyltriazol-4-yl)octan-1-one
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(E)-1-(3-ethyltriazol-4-yl)but-2-en-1-one
CID 130484243
N-(cyanomethyl)-3-ethyltriazole-4-carboxamide
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1-ethyl-5-prop-1-en-2-yltriazole
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1-(3-ethyltriazol-4-yl)-2-(4-methoxyphenyl)ethanone
CID 114213055
1-(3-ethyltriazol-4-yl)-2-piperidin-4-ylethanone
CID 84735384
dipotassium;methyl 3-ethyltriazole-4-carboxylate;carbonate
CID 70106482
4-amino-1-(3-propyltriazol-4-yl)pentan-1-one
CID 114692018
1-(3-methyltriazol-4-yl)dodecan-1-one
CID 115806821
(3-ethyltriazol-4-yl)-(2-methoxy-4-methylphenyl)methanone
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2-ethyl-1-(3-ethyltriazol-4-yl)-2-pyrrolidin-1-ylbutan-1-one
CID 114213074

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyltriazol-4-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(3-ethyltriazol-4-yl)-4-oxobutanoic acid (CID 84733430) is 4-(3-ethyltriazol-4-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-ethyltriazol-4-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-ethyltriazol-4-yl)-4-oxobutanoic acid is CCn1nncc1C(=O)CCC(=O)O.
What is the InChIKey of 4-(3-ethyltriazol-4-yl)-4-oxobutanoic acid?
The InChIKey is FBWQZQIISJBXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-2-11-6(5-9-10-11)7(12)3-4-8(13)14/h5H,2-4H2,1H3,(H,13,14).
What are the key properties of 4-(3-ethyltriazol-4-yl)-4-oxobutanoic acid?
4-(3-ethyltriazol-4-yl)-4-oxobutanoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyltriazol-4-yl)-4-oxobutanoic acid is sourced from PubChem (CID 84733430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).