3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid

C8H9N7O3 — CID 168658529

IUPAC3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid
SMILES[N-]=[N+]=NCC1CC(=O)N(c2n[nH]c(C(=O)O)n2)C1
InChIInChI=1S/C8H9N7O3/c9-14-10-2-4-1-5(16)15(3-4)8-11-6(7(17)18)12-13-8/h4H,1-3H2,(H,17,18)(H,11,12,13)
InChIKeyGOEOCGVZUPBQPT-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.17
Rot. Bonds4

About 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid

3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 168658529) has the molecular formula C8H9N7O3 and a molecular weight of 251.21 g/mol. Its IUPAC name is 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID168658529
Molecular FormulaC8H9N7O3
Molecular Weight251.21 g/mol
Exact Mass251.08
IUPAC Name3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid
SMILES[N-]=[N+]=NCC1CC(=O)N(c2n[nH]c(C(=O)O)n2)C1
InChIInChI=1S/C8H9N7O3/c9-14-10-2-4-1-5(16)15(3-4)8-11-6(7(17)18)12-13-8/h4H,1-3H2,(H,17,18)(H,11,12,13)
InChIKeyGOEOCGVZUPBQPT-UHFFFAOYSA-N
XLogP0.17
TPSA147.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid
CID 168509602
1-(4-amino-5-methyl-1H-pyrazol-3-yl)-4-(azidomethyl)pyrrolidin-2-one
CID 168656987
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid
CID 168707361
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168658114
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168657961
4-(azidomethyl)-1-(2,6-dimethyl-4-pyridinyl)pyrrolidin-2-one
CID 168656894
4-(azidomethyl)-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
CID 168656711
3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyrazole-4-carbonitrile
CID 168656986
3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid
CID 168657662
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid
CID 168658410
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3,5-dimethylbenzoic acid
CID 168656725
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one
CID 168658502

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid (CID 168658529) is 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid is [N-]=[N+]=NCC1CC(=O)N(c2n[nH]c(C(=O)O)n2)C1.
What is the InChIKey of 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is GOEOCGVZUPBQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N7O3/c9-14-10-2-4-1-5(16)15(3-4)8-11-6(7(17)18)12-13-8/h4H,1-3H2,(H,17,18)(H,11,12,13).
What are the key properties of 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid?
3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 251.21 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 168658529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).