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

C13H14FN3O2S — CID 107078774

IUPAC3-[(3-fluorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=S(=O)(Cc1nnc2n1CCCC2)c1cccc(F)c1
InChIInChI=1S/C13H14FN3O2S/c14-10-4-3-5-11(8-10)20(18,19)9-13-16-15-12-6-1-2-7-17(12)13/h3-5,8H,1-2,6-7,9H2
InChIKeyLFXNMJYVQYTYGE-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.73
Rot. Bonds3

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

3-[(3-fluorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 107078774) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[(3-fluorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID107078774
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name3-[(3-fluorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=S(=O)(Cc1nnc2n1CCCC2)c1cccc(F)c1
InChIInChI=1S/C13H14FN3O2S/c14-10-4-3-5-11(8-10)20(18,19)9-13-16-15-12-6-1-2-7-17(12)13/h3-5,8H,1-2,6-7,9H2
InChIKeyLFXNMJYVQYTYGE-UHFFFAOYSA-N
XLogP1.73
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 8505353
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-fluorophenyl)methanesulfonamide
CID 53499925
3-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117149032
3-fluoro-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide
CID 78837123
3-fluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307453
3-(isoquinolin-1-ylsulfonylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 154766659
4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline
CID 107076335
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 109476183
N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 119111946
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111395376
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24646559
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111638365

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[(3-fluorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (CID 107078774) is 3-[(3-fluorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[(3-fluorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[(3-fluorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is O=S(=O)(Cc1nnc2n1CCCC2)c1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is LFXNMJYVQYTYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c14-10-4-3-5-11(8-10)20(18,19)9-13-16-15-12-6-1-2-7-17(12)13/h3-5,8H,1-2,6-7,9H2.
What are the key properties of 3-[(3-fluorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
3-[(3-fluorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 295.34 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 107078774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).