4-methyl-1,2,4-triazole-3-carboxylic acid

C4H5N3O2 — CID 54512152

IUPAC4-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCn1cnnc1C(=O)O
InChIInChI=1S/C4H5N3O2/c1-7-2-5-6-3(7)4(8)9/h2H,1H3,(H,8,9)
InChIKeyVWDMYHWYTOQKHH-UHFFFAOYSA-N
MW127.10 g/mol
LogP-0.49
Rot. Bonds1

About 4-methyl-1,2,4-triazole-3-carboxylic acid

4-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 54512152) has the molecular formula C4H5N3O2 and a molecular weight of 127.10 g/mol. Its IUPAC name is 4-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID54512152
Molecular FormulaC4H5N3O2
Molecular Weight127.10 g/mol
Exact Mass127.04
IUPAC Name4-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCn1cnnc1C(=O)O
InChIInChI=1S/C4H5N3O2/c1-7-2-5-6-3(7)4(8)9/h2H,1H3,(H,8,9)
InChIKeyVWDMYHWYTOQKHH-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 4-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 4-methyl-1,2,4-triazole-3-carboxylic acid (CID 54512152) is 4-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 4-methyl-1,2,4-triazole-3-carboxylic acid is Cn1cnnc1C(=O)O.
What is the InChIKey of 4-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is VWDMYHWYTOQKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2/c1-7-2-5-6-3(7)4(8)9/h2H,1H3,(H,8,9).
What are the key properties of 4-methyl-1,2,4-triazole-3-carboxylic acid?
4-methyl-1,2,4-triazole-3-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 4-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 54512152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).