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

C4H5N3O2 — CID 20649096

IUPAC5-methyl-1H-1,2,4-triazole-3-carboxylic acid
SMILESCc1nc(C(=O)O)n[nH]1
InChIInChI=1S/C4H5N3O2/c1-2-5-3(4(8)9)7-6-2/h1H3,(H,8,9)(H,5,6,7)
InChIKeyQMTMACYGCXTDJL-UHFFFAOYSA-N
MW127.10 g/mol
LogP-0.19
Rot. Bonds1

About 5-methyl-1H-1,2,4-triazole-3-carboxylic acid

5-methyl-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 20649096) has the molecular formula C4H5N3O2 and a molecular weight of 127.10 g/mol. Its IUPAC name is 5-methyl-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID20649096
Molecular FormulaC4H5N3O2
Molecular Weight127.10 g/mol
Exact Mass127.04
IUPAC Name5-methyl-1H-1,2,4-triazole-3-carboxylic acid
SMILESCc1nc(C(=O)O)n[nH]1
InChIInChI=1S/C4H5N3O2/c1-2-5-3(4(8)9)7-6-2/h1H3,(H,8,9)(H,5,6,7)
InChIKeyQMTMACYGCXTDJL-UHFFFAOYSA-N
XLogP-0.19
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-methyl-1H-1,2,4-triazole-3-carboxylic acid (CID 20649096) is 5-methyl-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-1H-1,2,4-triazole-3-carboxylic acid is Cc1nc(C(=O)O)n[nH]1.
What is the InChIKey of 5-methyl-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is QMTMACYGCXTDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2/c1-2-5-3(4(8)9)7-6-2/h1H3,(H,8,9)(H,5,6,7).
What are the key properties of 5-methyl-1H-1,2,4-triazole-3-carboxylic acid?
5-methyl-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 127.10 g/mol, XLogP of -0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 20649096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).