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

C14H15N3O3 — CID 117152080

IUPAC3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
SMILESCOc1ccc(-c2nnc3n2CCCC3C(=O)O)cc1
InChIInChI=1S/C14H15N3O3/c1-20-10-6-4-9(5-7-10)12-15-16-13-11(14(18)19)3-2-8-17(12)13/h4-7,11H,2-3,8H2,1H3,(H,18,19)
InChIKeyXOUYHKDCFGHWCF-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.92
Rot. Bonds3

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

3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid (PubChem CID 117152080) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
PubChem CID117152080
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
SMILESCOc1ccc(-c2nnc3n2CCCC3C(=O)O)cc1
InChIInChI=1S/C14H15N3O3/c1-20-10-6-4-9(5-7-10)12-15-16-13-11(14(18)19)3-2-8-17(12)13/h4-7,11H,2-3,8H2,1H3,(H,18,19)
InChIKeyXOUYHKDCFGHWCF-UHFFFAOYSA-N
XLogP1.92
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid?
The IUPAC name of 3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid (CID 117152080) is 3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid?
The canonical SMILES for 3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid is COc1ccc(-c2nnc3n2CCCC3C(=O)O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid?
The InChIKey is XOUYHKDCFGHWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-20-10-6-4-9(5-7-10)12-15-16-13-11(14(18)19)3-2-8-17(12)13/h4-7,11H,2-3,8H2,1H3,(H,18,19).
What are the key properties of 3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid?
3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 117152080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).