4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine-2-carboxylic acid

C11H12N4O2 — CID 63883800

IUPAC4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine-2-carboxylic acid
SMILESCc1nc(C)n(Cc2ccnc(C(=O)O)c2)n1
InChIInChI=1S/C11H12N4O2/c1-7-13-8(2)15(14-7)6-9-3-4-12-10(5-9)11(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyCVQDVBMIQKYJQM-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.04
Rot. Bonds3

About 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine-2-carboxylic acid

4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine-2-carboxylic acid (PubChem CID 63883800) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine-2-carboxylic acid
PubChem CID63883800
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine-2-carboxylic acid
SMILESCc1nc(C)n(Cc2ccnc(C(=O)O)c2)n1
InChIInChI=1S/C11H12N4O2/c1-7-13-8(2)15(14-7)6-9-3-4-12-10(5-9)11(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyCVQDVBMIQKYJQM-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 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine-2-carboxylic acid (CID 63883800) is 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine-2-carboxylic acid is Cc1nc(C)n(Cc2ccnc(C(=O)O)c2)n1.
What is the InChIKey of 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine-2-carboxylic acid?
The InChIKey is CVQDVBMIQKYJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-7-13-8(2)15(14-7)6-9-3-4-12-10(5-9)11(16)17/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine-2-carboxylic acid?
4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine-2-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 4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 63883800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).