1-anilinotriazole-4-carboxylic acid

C9H8N4O2 — CID 45089681

IUPAC1-anilinotriazole-4-carboxylic acid
SMILESO=C(O)c1cn(Nc2ccccc2)nn1
InChIInChI=1S/C9H8N4O2/c14-9(15)8-6-13(12-10-8)11-7-4-2-1-3-5-7/h1-6,11H,(H,14,15)
InChIKeyYQQSXHHFZGJMIB-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.85
Rot. Bonds3

About 1-anilinotriazole-4-carboxylic acid

1-anilinotriazole-4-carboxylic acid (PubChem CID 45089681) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 1-anilinotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-anilinotriazole-4-carboxylic acid
PubChem CID45089681
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name1-anilinotriazole-4-carboxylic acid
SMILESO=C(O)c1cn(Nc2ccccc2)nn1
InChIInChI=1S/C9H8N4O2/c14-9(15)8-6-13(12-10-8)11-7-4-2-1-3-5-7/h1-6,11H,(H,14,15)
InChIKeyYQQSXHHFZGJMIB-UHFFFAOYSA-N
XLogP0.85
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-anilinotriazole-4-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-anilinotriazole-4-carboxylic acid?
The IUPAC name of 1-anilinotriazole-4-carboxylic acid (CID 45089681) is 1-anilinotriazole-4-carboxylic acid.
What is the SMILES notation for 1-anilinotriazole-4-carboxylic acid?
The canonical SMILES for 1-anilinotriazole-4-carboxylic acid is O=C(O)c1cn(Nc2ccccc2)nn1.
What is the InChIKey of 1-anilinotriazole-4-carboxylic acid?
The InChIKey is YQQSXHHFZGJMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c14-9(15)8-6-13(12-10-8)11-7-4-2-1-3-5-7/h1-6,11H,(H,14,15).
What are the key properties of 1-anilinotriazole-4-carboxylic acid?
1-anilinotriazole-4-carboxylic acid has a molecular weight of 204.19 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilinotriazole-4-carboxylic acid is sourced from PubChem (CID 45089681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).