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

C14H14FN3O3 — CID 81495378

IUPAC3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCOc1cc(-c2nnc3n2CC(C(=O)O)CC3)ccc1F
InChIInChI=1S/C14H14FN3O3/c1-21-11-6-8(2-4-10(11)15)13-17-16-12-5-3-9(14(19)20)7-18(12)13/h2,4,6,9H,3,5,7H2,1H3,(H,19,20)
InChIKeyQQHDLRGWTJTTDU-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.74
Rot. Bonds3

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

3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 81495378) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID81495378
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCOc1cc(-c2nnc3n2CC(C(=O)O)CC3)ccc1F
InChIInChI=1S/C14H14FN3O3/c1-21-11-6-8(2-4-10(11)15)13-17-16-12-5-3-9(14(19)20)7-18(12)13/h2,4,6,9H,3,5,7H2,1H3,(H,19,20)
InChIKeyQQHDLRGWTJTTDU-UHFFFAOYSA-N
XLogP1.74
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 81495378) is 3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is COc1cc(-c2nnc3n2CC(C(=O)O)CC3)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is QQHDLRGWTJTTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-21-11-6-8(2-4-10(11)15)13-17-16-12-5-3-9(14(19)20)7-18(12)13/h2,4,6,9H,3,5,7H2,1H3,(H,19,20).
What are the key properties of 3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 291.28 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 81495378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).