5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-oxopentanoic acid

C8H11N3O3 — CID 58703585

IUPAC5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-oxopentanoic acid
SMILESCc1nc(CC(=O)CCC(=O)O)n[nH]1
InChIInChI=1S/C8H11N3O3/c1-5-9-7(11-10-5)4-6(12)2-3-8(13)14/h2-4H2,1H3,(H,13,14)(H,9,10,11)
InChIKeyBCCGZTRRUKLYMZ-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.09
Rot. Bonds5

About 5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-oxopentanoic acid

5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-oxopentanoic acid (PubChem CID 58703585) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-oxopentanoic acid.

Molecular Properties

Compound Name5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-oxopentanoic acid
PubChem CID58703585
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-oxopentanoic acid
SMILESCc1nc(CC(=O)CCC(=O)O)n[nH]1
InChIInChI=1S/C8H11N3O3/c1-5-9-7(11-10-5)4-6(12)2-3-8(13)14/h2-4H2,1H3,(H,13,14)(H,9,10,11)
InChIKeyBCCGZTRRUKLYMZ-UHFFFAOYSA-N
XLogP0.09
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-oxopentanoic 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 5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-oxopentanoic acid?
The IUPAC name of 5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-oxopentanoic acid (CID 58703585) is 5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-oxopentanoic acid.
What is the SMILES notation for 5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-oxopentanoic acid?
The canonical SMILES for 5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-oxopentanoic acid is Cc1nc(CC(=O)CCC(=O)O)n[nH]1.
What is the InChIKey of 5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-oxopentanoic acid?
The InChIKey is BCCGZTRRUKLYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-5-9-7(11-10-5)4-6(12)2-3-8(13)14/h2-4H2,1H3,(H,13,14)(H,9,10,11).
What are the key properties of 5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-oxopentanoic acid?
5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-oxopentanoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-oxopentanoic acid is sourced from PubChem (CID 58703585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).