3-methyltriazole-4-carboxylic acid

C4H5N3O2 — CID 20577143

IUPAC3-methyltriazole-4-carboxylic acid
SMILESCn1nncc1C(=O)O
InChIInChI=1S/C4H5N3O2/c1-7-3(4(8)9)2-5-6-7/h2H,1H3,(H,8,9)
InChIKeyLQNKEDJEXCZEBP-UHFFFAOYSA-N
MW127.10 g/mol
LogP-0.49
Rot. Bonds1

About 3-methyltriazole-4-carboxylic acid

3-methyltriazole-4-carboxylic acid (PubChem CID 20577143) has the molecular formula C4H5N3O2 and a molecular weight of 127.10 g/mol. Its IUPAC name is 3-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyltriazole-4-carboxylic acid
PubChem CID20577143
Molecular FormulaC4H5N3O2
Molecular Weight127.10 g/mol
Exact Mass127.04
IUPAC Name3-methyltriazole-4-carboxylic acid
SMILESCn1nncc1C(=O)O
InChIInChI=1S/C4H5N3O2/c1-7-3(4(8)9)2-5-6-7/h2H,1H3,(H,8,9)
InChIKeyLQNKEDJEXCZEBP-UHFFFAOYSA-N
XLogP-0.49
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyltriazole-4-carboxylic acid?
The IUPAC name of 3-methyltriazole-4-carboxylic acid (CID 20577143) is 3-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 3-methyltriazole-4-carboxylic acid?
The canonical SMILES for 3-methyltriazole-4-carboxylic acid is Cn1nncc1C(=O)O.
What is the InChIKey of 3-methyltriazole-4-carboxylic acid?
The InChIKey is LQNKEDJEXCZEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2/c1-7-3(4(8)9)2-5-6-7/h2H,1H3,(H,8,9).
What are the key properties of 3-methyltriazole-4-carboxylic acid?
3-methyltriazole-4-carboxylic acid has a molecular weight of 127.10 g/mol, XLogP of -0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 20577143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).