1-(1,3-oxazol-2-yl)-1,2,4-triazole-3-carboxylic acid

C6H4N4O3 — CID 76845318

IUPAC1-(1,3-oxazol-2-yl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(-c2ncco2)n1
InChIInChI=1S/C6H4N4O3/c11-5(12)4-8-3-10(9-4)6-7-1-2-13-6/h1-3H,(H,11,12)
InChIKeyPFVVRLLTTAGRRJ-UHFFFAOYSA-N
MW180.12 g/mol
LogP-0.05
Rot. Bonds2

About 1-(1,3-oxazol-2-yl)-1,2,4-triazole-3-carboxylic acid

1-(1,3-oxazol-2-yl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 76845318) has the molecular formula C6H4N4O3 and a molecular weight of 180.12 g/mol. Its IUPAC name is 1-(1,3-oxazol-2-yl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-oxazol-2-yl)-1,2,4-triazole-3-carboxylic acid
PubChem CID76845318
Molecular FormulaC6H4N4O3
Molecular Weight180.12 g/mol
Exact Mass180.03
IUPAC Name1-(1,3-oxazol-2-yl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(-c2ncco2)n1
InChIInChI=1S/C6H4N4O3/c11-5(12)4-8-3-10(9-4)6-7-1-2-13-6/h1-3H,(H,11,12)
InChIKeyPFVVRLLTTAGRRJ-UHFFFAOYSA-N
XLogP-0.05
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-oxazol-2-yl)-1,2,4-triazole-3-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-(1,3-oxazol-2-yl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(1,3-oxazol-2-yl)-1,2,4-triazole-3-carboxylic acid (CID 76845318) is 1-(1,3-oxazol-2-yl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-oxazol-2-yl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(1,3-oxazol-2-yl)-1,2,4-triazole-3-carboxylic acid is O=C(O)c1ncn(-c2ncco2)n1.
What is the InChIKey of 1-(1,3-oxazol-2-yl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is PFVVRLLTTAGRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O3/c11-5(12)4-8-3-10(9-4)6-7-1-2-13-6/h1-3H,(H,11,12).
What are the key properties of 1-(1,3-oxazol-2-yl)-1,2,4-triazole-3-carboxylic acid?
1-(1,3-oxazol-2-yl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 180.12 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-oxazol-2-yl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 76845318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).