2-methyltriazole-4,5-dicarboxylic acid

C5H5N3O4 — CID 67309584

IUPAC2-methyltriazole-4,5-dicarboxylic acid
SMILESCn1nc(C(=O)O)c(C(=O)O)n1
InChIInChI=1S/C5H5N3O4/c1-8-6-2(4(9)10)3(7-8)5(11)12/h1H3,(H,9,10)(H,11,12)
InChIKeySDAIOJQAXYAEPW-UHFFFAOYSA-N
MW171.11 g/mol
LogP-0.79
Rot. Bonds2

About 2-methyltriazole-4,5-dicarboxylic acid

2-methyltriazole-4,5-dicarboxylic acid (PubChem CID 67309584) has the molecular formula C5H5N3O4 and a molecular weight of 171.11 g/mol. Its IUPAC name is 2-methyltriazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-methyltriazole-4,5-dicarboxylic acid
PubChem CID67309584
Molecular FormulaC5H5N3O4
Molecular Weight171.11 g/mol
Exact Mass171.03
IUPAC Name2-methyltriazole-4,5-dicarboxylic acid
SMILESCn1nc(C(=O)O)c(C(=O)O)n1
InChIInChI=1S/C5H5N3O4/c1-8-6-2(4(9)10)3(7-8)5(11)12/h1H3,(H,9,10)(H,11,12)
InChIKeySDAIOJQAXYAEPW-UHFFFAOYSA-N
XLogP-0.79
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyltriazole-4,5-dicarboxylic acid?
The IUPAC name of 2-methyltriazole-4,5-dicarboxylic acid (CID 67309584) is 2-methyltriazole-4,5-dicarboxylic acid.
What is the SMILES notation for 2-methyltriazole-4,5-dicarboxylic acid?
The canonical SMILES for 2-methyltriazole-4,5-dicarboxylic acid is Cn1nc(C(=O)O)c(C(=O)O)n1.
What is the InChIKey of 2-methyltriazole-4,5-dicarboxylic acid?
The InChIKey is SDAIOJQAXYAEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4/c1-8-6-2(4(9)10)3(7-8)5(11)12/h1H3,(H,9,10)(H,11,12).
What are the key properties of 2-methyltriazole-4,5-dicarboxylic acid?
2-methyltriazole-4,5-dicarboxylic acid has a molecular weight of 171.11 g/mol, XLogP of -0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyltriazole-4,5-dicarboxylic acid is sourced from PubChem (CID 67309584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).