3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

C16H19N3O2 — CID 81495387

IUPAC3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCc1cc(C)c(-c2nnc3n2CC(C(=O)O)CC3)c(C)c1
InChIInChI=1S/C16H19N3O2/c1-9-6-10(2)14(11(3)7-9)15-18-17-13-5-4-12(16(20)21)8-19(13)15/h6-7,12H,4-5,8H2,1-3H3,(H,20,21)
InChIKeyJGMJUUUPNZJYJW-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.52
Rot. Bonds2

About 3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 81495387) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID81495387
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCc1cc(C)c(-c2nnc3n2CC(C(=O)O)CC3)c(C)c1
InChIInChI=1S/C16H19N3O2/c1-9-6-10(2)14(11(3)7-9)15-18-17-13-5-4-12(16(20)21)8-19(13)15/h6-7,12H,4-5,8H2,1-3H3,(H,20,21)
InChIKeyJGMJUUUPNZJYJW-UHFFFAOYSA-N
XLogP2.52
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 81495387) is 3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is Cc1cc(C)c(-c2nnc3n2CC(C(=O)O)CC3)c(C)c1.
What is the InChIKey of 3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is JGMJUUUPNZJYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-9-6-10(2)14(11(3)7-9)15-18-17-13-5-4-12(16(20)21)8-19(13)15/h6-7,12H,4-5,8H2,1-3H3,(H,20,21).
What are the key properties of 3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 285.35 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 81495387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).