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

C5H7N3O3 — CID 165140691

IUPAC2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)acetic acid
SMILESCn1c(CC(=O)O)n[nH]c1=O
InChIInChI=1S/C5H7N3O3/c1-8-3(2-4(9)10)6-7-5(8)11/h2H2,1H3,(H,7,11)(H,9,10)
InChIKeyIIPDKQLMFOUCNQ-UHFFFAOYSA-N
MW157.13 g/mol
LogP-1.26
Rot. Bonds2

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

2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)acetic acid (PubChem CID 165140691) has the molecular formula C5H7N3O3 and a molecular weight of 157.13 g/mol. Its IUPAC name is 2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)acetic acid
PubChem CID165140691
Molecular FormulaC5H7N3O3
Molecular Weight157.13 g/mol
Exact Mass157.05
IUPAC Name2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)acetic acid
SMILESCn1c(CC(=O)O)n[nH]c1=O
InChIInChI=1S/C5H7N3O3/c1-8-3(2-4(9)10)6-7-5(8)11/h2H2,1H3,(H,7,11)(H,9,10)
InChIKeyIIPDKQLMFOUCNQ-UHFFFAOYSA-N
XLogP-1.26
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.13
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)acetic 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

2-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetic acid
CID 23471505
(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetic acid
CID 135786545
2-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136965956
2-(5-Oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoic acid
CID 136321296

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)acetic acid?
The IUPAC name of 2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)acetic acid (CID 165140691) is 2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)acetic acid is Cn1c(CC(=O)O)n[nH]c1=O.
What is the InChIKey of 2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)acetic acid?
The InChIKey is IIPDKQLMFOUCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O3/c1-8-3(2-4(9)10)6-7-5(8)11/h2H2,1H3,(H,7,11)(H,9,10).
What are the key properties of 2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)acetic acid?
2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)acetic acid has a molecular weight of 157.13 g/mol, XLogP of -1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)acetic acid is sourced from PubChem (CID 165140691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).