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

C13H12ClN3O2 — CID 117149418

IUPAC3-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
SMILESO=C(O)C1CCCc2nnc(-c3cccc(Cl)c3)n21
InChIInChI=1S/C13H12ClN3O2/c14-9-4-1-3-8(7-9)12-16-15-11-6-2-5-10(13(18)19)17(11)12/h1,3-4,7,10H,2,5-6H2,(H,18,19)
InChIKeyOSBGKONGGCHSRI-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.56
Rot. Bonds2

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

3-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid (PubChem CID 117149418) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
PubChem CID117149418
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name3-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
SMILESO=C(O)C1CCCc2nnc(-c3cccc(Cl)c3)n21
InChIInChI=1S/C13H12ClN3O2/c14-9-4-1-3-8(7-9)12-16-15-11-6-2-5-10(13(18)19)17(11)12/h1,3-4,7,10H,2,5-6H2,(H,18,19)
InChIKeyOSBGKONGGCHSRI-UHFFFAOYSA-N
XLogP2.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-ol
CID 117150439
3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
CID 110203793
3-(2-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
CID 117149432
3-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 117152057
5-methyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117150420
3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-amine
CID 117150421
1-[(3-chlorophenyl)methyl]-6-oxopiperidine-2-carboxylic acid
CID 91812161
(5S)-3-phenyl-N-(2-pyrrolidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
CID 164633804
(2S)-1-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119366011
1-chloro-3-(3-chlorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8-carboxylic acid
CID 117249947
[3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]-pyrrolidin-1-ylmethanone
CID 134790372
3,5-bis(3-chlorophenyl)-1,2,4-triazol-4-amine
CID 15499603

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
The IUPAC name of 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid (CID 117149418) is 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
The canonical SMILES for 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid is O=C(O)C1CCCc2nnc(-c3cccc(Cl)c3)n21.
What is the InChIKey of 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
The InChIKey is OSBGKONGGCHSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c14-9-4-1-3-8(7-9)12-16-15-11-6-2-5-10(13(18)19)17(11)12/h1,3-4,7,10H,2,5-6H2,(H,18,19).
What are the key properties of 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
3-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid has a molecular weight of 277.71 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid is sourced from PubChem (CID 117149418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).