4-(6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid

C13H12FN3O2 — CID 83964917

IUPAC4-(6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nnc3n2CC(F)CC3)cc1
InChIInChI=1S/C13H12FN3O2/c14-10-5-6-11-15-16-12(17(11)7-10)8-1-3-9(4-2-8)13(18)19/h1-4,10H,5-7H2,(H,18,19)
InChIKeyPGYQSCKKENMFBU-UHFFFAOYSA-N
MW261.26 g/mol
LogP1.93
Rot. Bonds2

About 4-(6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid

4-(6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid (PubChem CID 83964917) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 4-(6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid
PubChem CID83964917
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name4-(6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nnc3n2CC(F)CC3)cc1
InChIInChI=1S/C13H12FN3O2/c14-10-5-6-11-15-16-12(17(11)7-10)8-1-3-9(4-2-8)13(18)19/h1-4,10H,5-7H2,(H,18,19)
InChIKeyPGYQSCKKENMFBU-UHFFFAOYSA-N
XLogP1.93
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid with MolForge

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Related Compounds

3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81495630
N-[(6R)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2-dimethylpropanamide
CID 97346541
5-(6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-propan-2-yloxyaniline
CID 83967027
1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-pyridin-4-ylurea
CID 75475624
4-(6-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)benzoic acid
CID 117158645
cis-(1R,3S)-3-[[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066761
N-[(6R)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]morpholine-4-carboxamide
CID 97346653
[3-[4-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 105392053
4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid
CID 62926543
N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(4-methoxyphenyl)acetamide
CID 136521812
(E)-3-(furan-2-yl)-N-(3-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-enamide
CID 75473558
1-ethyl-N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]cyclobutane-1-carboxamide
CID 136521813

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid?
The IUPAC name of 4-(6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid (CID 83964917) is 4-(6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid.
What is the SMILES notation for 4-(6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid?
The canonical SMILES for 4-(6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid is O=C(O)c1ccc(-c2nnc3n2CC(F)CC3)cc1.
What is the InChIKey of 4-(6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid?
The InChIKey is PGYQSCKKENMFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c14-10-5-6-11-15-16-12(17(11)7-10)8-1-3-9(4-2-8)13(18)19/h1-4,10H,5-7H2,(H,18,19).
What are the key properties of 4-(6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid?
4-(6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid has a molecular weight of 261.26 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid is sourced from PubChem (CID 83964917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).