3-acetamido-1H-1,2,4-triazole-5-carboxylic acid

C5H6N4O3 — CID 4770427

IUPAC3-acetamido-1H-1,2,4-triazole-5-carboxylic acid
SMILESCC(=O)Nc1n[nH]c(C(=O)O)n1
InChIInChI=1S/C5H6N4O3/c1-2(10)6-5-7-3(4(11)12)8-9-5/h1H3,(H,11,12)(H2,6,7,8,9,10)
InChIKeyPHESXJZMXVQJEJ-UHFFFAOYSA-N
MW170.13 g/mol
LogP-0.54
Rot. Bonds2

About 3-acetamido-1H-1,2,4-triazole-5-carboxylic acid

3-acetamido-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 4770427) has the molecular formula C5H6N4O3 and a molecular weight of 170.13 g/mol. Its IUPAC name is 3-acetamido-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-acetamido-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID4770427
Molecular FormulaC5H6N4O3
Molecular Weight170.13 g/mol
Exact Mass170.04
IUPAC Name3-acetamido-1H-1,2,4-triazole-5-carboxylic acid
SMILESCC(=O)Nc1n[nH]c(C(=O)O)n1
InChIInChI=1S/C5H6N4O3/c1-2(10)6-5-7-3(4(11)12)8-9-5/h1H3,(H,11,12)(H2,6,7,8,9,10)
InChIKeyPHESXJZMXVQJEJ-UHFFFAOYSA-N
XLogP-0.54
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-acetamido-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

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-acetamido-1H-1,2,4-triazole-5-carboxylic acid (CID 4770427) is 3-acetamido-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-acetamido-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-acetamido-1H-1,2,4-triazole-5-carboxylic acid is CC(=O)Nc1n[nH]c(C(=O)O)n1.
What is the InChIKey of 3-acetamido-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is PHESXJZMXVQJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O3/c1-2(10)6-5-7-3(4(11)12)8-9-5/h1H3,(H,11,12)(H2,6,7,8,9,10).
What are the key properties of 3-acetamido-1H-1,2,4-triazole-5-carboxylic acid?
3-acetamido-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 170.13 g/mol, XLogP of -0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 4770427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).