1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid

C12H16N4O5 — CID 102645932

IUPAC1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
SMILESCOCCc1c(C(=O)O)nnn1CCN1C(=O)CCC1=O
InChIInChI=1S/C12H16N4O5/c1-21-7-4-8-11(12(19)20)13-14-16(8)6-5-15-9(17)2-3-10(15)18/h2-7H2,1H3,(H,19,20)
InChIKeyKLHGIRSXEMUTIT-UHFFFAOYSA-N
MW296.28 g/mol
LogP-0.69
Rot. Bonds7

About 1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid

1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid (PubChem CID 102645932) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
PubChem CID102645932
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
SMILESCOCCc1c(C(=O)O)nnn1CCN1C(=O)CCC1=O
InChIInChI=1S/C12H16N4O5/c1-21-7-4-8-11(12(19)20)13-14-16(8)6-5-15-9(17)2-3-10(15)18/h2-7H2,1H3,(H,19,20)
InChIKeyKLHGIRSXEMUTIT-UHFFFAOYSA-N
XLogP-0.69
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643359
5-(2-methoxyethyl)-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylic acid
CID 107530783
5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid
CID 102645788
1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645888
5-(2-methoxyethyl)-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylic acid
CID 102645784
1-[2-(diethylamino)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102646012
5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
CID 82204864
5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid
CID 102646007
5-(2-methoxyethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 102645968
5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
CID 102645880
5-(2-methoxyethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 102645866
1-(4-methoxybutyl)-5-(2-methoxyethyl)triazole-4-carbothioamide
CID 165443996

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid (CID 102645932) is 1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid is COCCc1c(C(=O)O)nnn1CCN1C(=O)CCC1=O.
What is the InChIKey of 1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid?
The InChIKey is KLHGIRSXEMUTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-21-7-4-8-11(12(19)20)13-14-16(8)6-5-15-9(17)2-3-10(15)18/h2-7H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid?
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid has a molecular weight of 296.28 g/mol, XLogP of -0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102645932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).