5-methyl-1-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid

C11H12N4O2 — CID 79260716

IUPAC5-methyl-1-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid
SMILESCc1cccc(Cn2nnc(C(=O)O)c2C)n1
InChIInChI=1S/C11H12N4O2/c1-7-4-3-5-9(12-7)6-15-8(2)10(11(16)17)13-14-15/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeySGUCICLLQKCHLR-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.04
Rot. Bonds3

About 5-methyl-1-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid

5-methyl-1-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid (PubChem CID 79260716) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-methyl-1-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid
PubChem CID79260716
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name5-methyl-1-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid
SMILESCc1cccc(Cn2nnc(C(=O)O)c2C)n1
InChIInChI=1S/C11H12N4O2/c1-7-4-3-5-9(12-7)6-15-8(2)10(11(16)17)13-14-15/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeySGUCICLLQKCHLR-UHFFFAOYSA-N
XLogP1.04
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid (CID 79260716) is 5-methyl-1-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid is Cc1cccc(Cn2nnc(C(=O)O)c2C)n1.
What is the InChIKey of 5-methyl-1-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid?
The InChIKey is SGUCICLLQKCHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-7-4-3-5-9(12-7)6-15-8(2)10(11(16)17)13-14-15/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 5-methyl-1-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid?
5-methyl-1-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 79260716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).