5-methoxycarbonyl-2-methyltriazole-4-carboxylic acid

C6H7N3O4 — CID 67215220

IUPAC5-methoxycarbonyl-2-methyltriazole-4-carboxylic acid
SMILESCOC(=O)c1nn(C)nc1C(=O)O
InChIInChI=1S/C6H7N3O4/c1-9-7-3(5(10)11)4(8-9)6(12)13-2/h1-2H3,(H,10,11)
InChIKeyOYNVOGGLMYITMM-UHFFFAOYSA-N
MW185.14 g/mol
LogP-0.70
Rot. Bonds2

About 5-methoxycarbonyl-2-methyltriazole-4-carboxylic acid

5-methoxycarbonyl-2-methyltriazole-4-carboxylic acid (PubChem CID 67215220) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is 5-methoxycarbonyl-2-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-2-methyltriazole-4-carboxylic acid
PubChem CID67215220
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Name5-methoxycarbonyl-2-methyltriazole-4-carboxylic acid
SMILESCOC(=O)c1nn(C)nc1C(=O)O
InChIInChI=1S/C6H7N3O4/c1-9-7-3(5(10)11)4(8-9)6(12)13-2/h1-2H3,(H,10,11)
InChIKeyOYNVOGGLMYITMM-UHFFFAOYSA-N
XLogP-0.70
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-2-methyltriazole-4-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-2-methyltriazole-4-carboxylic acid (CID 67215220) is 5-methoxycarbonyl-2-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-2-methyltriazole-4-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-2-methyltriazole-4-carboxylic acid is COC(=O)c1nn(C)nc1C(=O)O.
What is the InChIKey of 5-methoxycarbonyl-2-methyltriazole-4-carboxylic acid?
The InChIKey is OYNVOGGLMYITMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4/c1-9-7-3(5(10)11)4(8-9)6(12)13-2/h1-2H3,(H,10,11).
What are the key properties of 5-methoxycarbonyl-2-methyltriazole-4-carboxylic acid?
5-methoxycarbonyl-2-methyltriazole-4-carboxylic acid has a molecular weight of 185.14 g/mol, XLogP of -0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-2-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 67215220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).