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

C14H14FN3O2 — CID 81494335

IUPAC3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nnc(Cc3ccc(F)cc3)n2C1
InChIInChI=1S/C14H14FN3O2/c15-11-4-1-9(2-5-11)7-13-17-16-12-6-3-10(14(19)20)8-18(12)13/h1-2,4-5,10H,3,6-8H2,(H,19,20)
InChIKeyDOANAVYOQBQIKT-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.65
Rot. Bonds3

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

3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 81494335) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID81494335
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nnc(Cc3ccc(F)cc3)n2C1
InChIInChI=1S/C14H14FN3O2/c15-11-4-1-9(2-5-11)7-13-17-16-12-6-3-10(14(19)20)8-18(12)13/h1-2,4-5,10H,3,6-8H2,(H,19,20)
InChIKeyDOANAVYOQBQIKT-UHFFFAOYSA-N
XLogP1.65
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 81494335) is 3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is O=C(O)C1CCc2nnc(Cc3ccc(F)cc3)n2C1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is DOANAVYOQBQIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c15-11-4-1-9(2-5-11)7-13-17-16-12-6-3-10(14(19)20)8-18(12)13/h1-2,4-5,10H,3,6-8H2,(H,19,20).
What are the key properties of 3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 275.28 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 81494335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).