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

C4H5N3O2 — CID 51063857

IUPAC2-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCn1ncnc1C(=O)O
InChIInChI=1S/C4H5N3O2/c1-7-3(4(8)9)5-2-6-7/h2H,1H3,(H,8,9)
InChIKeyRALLMKCACFMPNR-UHFFFAOYSA-N
MW127.10 g/mol
LogP-0.49
Rot. Bonds1

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

2-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 51063857) has the molecular formula C4H5N3O2 and a molecular weight of 127.10 g/mol. Its IUPAC name is 2-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID51063857
Molecular FormulaC4H5N3O2
Molecular Weight127.10 g/mol
Exact Mass127.04
IUPAC Name2-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCn1ncnc1C(=O)O
InChIInChI=1S/C4H5N3O2/c1-7-3(4(8)9)5-2-6-7/h2H,1H3,(H,8,9)
InChIKeyRALLMKCACFMPNR-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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Related Compounds

1H-1,2,4-triazole-3-carboxylic acid
CID 295900
ethyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568520
1-methyl-1H-1,2,4-triazole-3-carboxylic acid
CID 21981802
Methyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568519
Methyl 1-methyl-1H-[1,2,4]triazole-3-carboxylate
CID 19778899
sodium 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 126809423
lithium dimethyl-1H-1,2,4-triazole-5-carboxylate
CID 137952283
lithium(1+) dimethyl-1H-1,2,4-triazole-3-carboxylate
CID 137952335
methyl 4-methyl-4H-1,2,4-triazole-3-carboxylate
CID 12888436
4-Methyl-4H-1,2,4-triazole-3-carboxylic acid
CID 54512152
2-(3-cyano-1H-1,2,4-triazol-1-yl)acetic acid
CID 60710203
2-(dimethyl-1H-1,2,4-triazol-1-yl)acetic acid hydrochloride
CID 67010170

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-methyl-1,2,4-triazole-3-carboxylic acid (CID 51063857) is 2-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-methyl-1,2,4-triazole-3-carboxylic acid is Cn1ncnc1C(=O)O.
What is the InChIKey of 2-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is RALLMKCACFMPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2/c1-7-3(4(8)9)5-2-6-7/h2H,1H3,(H,8,9).
What are the key properties of 2-methyl-1,2,4-triazole-3-carboxylic acid?
2-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 2-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 51063857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).