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

C11H14N4O5 — CID 102643359

IUPAC1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1CCN1C(=O)CCC1=O
InChIInChI=1S/C11H14N4O5/c1-20-6-7-10(11(18)19)12-13-15(7)5-4-14-8(16)2-3-9(14)17/h2-6H2,1H3,(H,18,19)
InChIKeyOXLNMTFHKYPVSG-UHFFFAOYSA-N
MW282.26 g/mol
LogP-0.73
Rot. Bonds6

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

1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(methoxymethyl)triazole-4-carboxylic acid (PubChem CID 102643359) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(methoxymethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(methoxymethyl)triazole-4-carboxylic acid
PubChem CID102643359
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1CCN1C(=O)CCC1=O
InChIInChI=1S/C11H14N4O5/c1-20-6-7-10(11(18)19)12-13-15(7)5-4-14-8(16)2-3-9(14)17/h2-6H2,1H3,(H,18,19)
InChIKeyOXLNMTFHKYPVSG-UHFFFAOYSA-N
XLogP-0.73
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 5-0.73
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-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645932
5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
CID 82204864
1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643264
5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
CID 102643235
1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643302
1-(3-ethoxypropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643218
1-(cyclobutylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643357
5-(methoxymethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 82202408
1-(2,3-dihydro-1H-inden-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643390
5-(methoxymethyl)-1-(2-methylpentyl)triazole-4-carboxylic acid
CID 102643299
1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643389
1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid
CID 103482138

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(methoxymethyl)triazole-4-carboxylic acid (CID 102643359) is 1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(methoxymethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(methoxymethyl)triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1CCN1C(=O)CCC1=O.
What is the InChIKey of 1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The InChIKey is OXLNMTFHKYPVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-20-6-7-10(11(18)19)12-13-15(7)5-4-14-8(16)2-3-9(14)17/h2-6H2,1H3,(H,18,19).
What are the key properties of 1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(methoxymethyl)triazole-4-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of -0.73, 6 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-(methoxymethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102643359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).