1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-5-oxopiperazine-2-carboxylic acid

C9H11N5O4 — CID 107432808

IUPAC1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
SMILESCc1nc(C(=O)N2CC(=O)NCC2C(=O)O)n[nH]1
InChIInChI=1S/C9H11N5O4/c1-4-11-7(13-12-4)8(16)14-3-6(15)10-2-5(14)9(17)18/h5H,2-3H2,1H3,(H,10,15)(H,17,18)(H,11,12,13)
InChIKeyJTIMSRIDFSGLAM-UHFFFAOYSA-N
MW253.22 g/mol
LogP-1.86
Rot. Bonds2

About 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-5-oxopiperazine-2-carboxylic acid

1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-5-oxopiperazine-2-carboxylic acid (PubChem CID 107432808) has the molecular formula C9H11N5O4 and a molecular weight of 253.22 g/mol. Its IUPAC name is 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
PubChem CID107432808
Molecular FormulaC9H11N5O4
Molecular Weight253.22 g/mol
Exact Mass253.08
IUPAC Name1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
SMILESCc1nc(C(=O)N2CC(=O)NCC2C(=O)O)n[nH]1
InChIInChI=1S/C9H11N5O4/c1-4-11-7(13-12-4)8(16)14-3-6(15)10-2-5(14)9(17)18/h5H,2-3H2,1H3,(H,10,15)(H,17,18)(H,11,12,13)
InChIKeyJTIMSRIDFSGLAM-UHFFFAOYSA-N
XLogP-1.86
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-5-oxopiperazine-2-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

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-5-oxopiperazine-2-carboxylic acid (CID 107432808) is 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-5-oxopiperazine-2-carboxylic acid is Cc1nc(C(=O)N2CC(=O)NCC2C(=O)O)n[nH]1.
What is the InChIKey of 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-5-oxopiperazine-2-carboxylic acid?
The InChIKey is JTIMSRIDFSGLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O4/c1-4-11-7(13-12-4)8(16)14-3-6(15)10-2-5(14)9(17)18/h5H,2-3H2,1H3,(H,10,15)(H,17,18)(H,11,12,13).
What are the key properties of 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-5-oxopiperazine-2-carboxylic acid?
1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-5-oxopiperazine-2-carboxylic acid has a molecular weight of 253.22 g/mol, XLogP of -1.86, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107432808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).