1-[1-(1-ethyl-2,5-dioxopyrrolidin-3-yl)azetidin-3-yl]triazole-4-carboxylic acid

C12H15N5O4 — CID 79311498

IUPAC1-[1-(1-ethyl-2,5-dioxopyrrolidin-3-yl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCN1C(=O)CC(N2CC(n3cc(C(=O)O)nn3)C2)C1=O
InChIInChI=1S/C12H15N5O4/c1-2-16-10(18)3-9(11(16)19)15-4-7(5-15)17-6-8(12(20)21)13-14-17/h6-7,9H,2-5H2,1H3,(H,20,21)
InChIKeyADNMLPHTLWZGDJ-UHFFFAOYSA-N
MW293.28 g/mol
LogP-1.02
Rot. Bonds4

About 1-[1-(1-ethyl-2,5-dioxopyrrolidin-3-yl)azetidin-3-yl]triazole-4-carboxylic acid

1-[1-(1-ethyl-2,5-dioxopyrrolidin-3-yl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79311498) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 1-[1-(1-ethyl-2,5-dioxopyrrolidin-3-yl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1-ethyl-2,5-dioxopyrrolidin-3-yl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79311498
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Name1-[1-(1-ethyl-2,5-dioxopyrrolidin-3-yl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCN1C(=O)CC(N2CC(n3cc(C(=O)O)nn3)C2)C1=O
InChIInChI=1S/C12H15N5O4/c1-2-16-10(18)3-9(11(16)19)15-4-7(5-15)17-6-8(12(20)21)13-14-17/h6-7,9H,2-5H2,1H3,(H,20,21)
InChIKeyADNMLPHTLWZGDJ-UHFFFAOYSA-N
XLogP-1.02
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-ethyl-2,5-dioxopyrrolidin-3-yl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(1-ethyl-2,5-dioxopyrrolidin-3-yl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79311498) is 1-[1-(1-ethyl-2,5-dioxopyrrolidin-3-yl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(1-ethyl-2,5-dioxopyrrolidin-3-yl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(1-ethyl-2,5-dioxopyrrolidin-3-yl)azetidin-3-yl]triazole-4-carboxylic acid is CCN1C(=O)CC(N2CC(n3cc(C(=O)O)nn3)C2)C1=O.
What is the InChIKey of 1-[1-(1-ethyl-2,5-dioxopyrrolidin-3-yl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is ADNMLPHTLWZGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-2-16-10(18)3-9(11(16)19)15-4-7(5-15)17-6-8(12(20)21)13-14-17/h6-7,9H,2-5H2,1H3,(H,20,21).
What are the key properties of 1-[1-(1-ethyl-2,5-dioxopyrrolidin-3-yl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(1-ethyl-2,5-dioxopyrrolidin-3-yl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of -1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-ethyl-2,5-dioxopyrrolidin-3-yl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79311498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).