1-(quinoxalin-6-ylmethyl)triazole-4-carboxylic acid

C12H9N5O2 — CID 139487630

IUPAC1-(quinoxalin-6-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc3nccnc3c2)nn1
InChIInChI=1S/C12H9N5O2/c18-12(19)11-7-17(16-15-11)6-8-1-2-9-10(5-8)14-4-3-13-9/h1-5,7H,6H2,(H,18,19)
InChIKeyWZPLIKAAHJUSHW-UHFFFAOYSA-N
MW255.24 g/mol
LogP0.97
Rot. Bonds3

About 1-(quinoxalin-6-ylmethyl)triazole-4-carboxylic acid

1-(quinoxalin-6-ylmethyl)triazole-4-carboxylic acid (PubChem CID 139487630) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 1-(quinoxalin-6-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(quinoxalin-6-ylmethyl)triazole-4-carboxylic acid
PubChem CID139487630
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name1-(quinoxalin-6-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc3nccnc3c2)nn1
InChIInChI=1S/C12H9N5O2/c18-12(19)11-7-17(16-15-11)6-8-1-2-9-10(5-8)14-4-3-13-9/h1-5,7H,6H2,(H,18,19)
InChIKeyWZPLIKAAHJUSHW-UHFFFAOYSA-N
XLogP0.97
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(quinoxalin-6-ylmethyl)triazole-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-(quinoxalin-6-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(quinoxalin-6-ylmethyl)triazole-4-carboxylic acid (CID 139487630) is 1-(quinoxalin-6-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(quinoxalin-6-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(quinoxalin-6-ylmethyl)triazole-4-carboxylic acid is O=C(O)c1cn(Cc2ccc3nccnc3c2)nn1.
What is the InChIKey of 1-(quinoxalin-6-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is WZPLIKAAHJUSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2/c18-12(19)11-7-17(16-15-11)6-8-1-2-9-10(5-8)14-4-3-13-9/h1-5,7H,6H2,(H,18,19).
What are the key properties of 1-(quinoxalin-6-ylmethyl)triazole-4-carboxylic acid?
1-(quinoxalin-6-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 255.24 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(quinoxalin-6-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 139487630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).