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

C14H14FN3O3 — CID 81496499

IUPAC3-(3-fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCOc1ccc(-c2nnc3n2CC(C(=O)O)CC3)cc1F
InChIInChI=1S/C14H14FN3O3/c1-21-11-4-2-8(6-10(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)
InChIKeyMKKXXWVSDUMNNC-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.74
Rot. Bonds3

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

3-(3-fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 81496499) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID81496499
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCOc1ccc(-c2nnc3n2CC(C(=O)O)CC3)cc1F
InChIInChI=1S/C14H14FN3O3/c1-21-11-4-2-8(6-10(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)
InChIKeyMKKXXWVSDUMNNC-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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 81496499) is 3-(3-fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is COc1ccc(-c2nnc3n2CC(C(=O)O)CC3)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is MKKXXWVSDUMNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-21-11-4-2-8(6-10(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-(3-fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-(3-fluoro-4-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-(3-fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 81496499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).