3-(2-phenoxyethylsulfanyl)-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine

C19H22N4O3S2 — CID 50840769

IUPAC3-(2-phenoxyethylsulfanyl)-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=S(=O)(c1cccn2c(SCCOc3ccccc3)nnc12)N1CCCCC1
InChIInChI=1S/C19H22N4O3S2/c24-28(25,22-11-5-2-6-12-22)17-10-7-13-23-18(17)20-21-19(23)27-15-14-26-16-8-3-1-4-9-16/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2
InChIKeyDTESTHGPBCFLDC-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.08
Rot. Bonds7

About 3-(2-phenoxyethylsulfanyl)-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine

3-(2-phenoxyethylsulfanyl)-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 50840769) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-(2-phenoxyethylsulfanyl)-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(2-phenoxyethylsulfanyl)-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID50840769
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name3-(2-phenoxyethylsulfanyl)-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=S(=O)(c1cccn2c(SCCOc3ccccc3)nnc12)N1CCCCC1
InChIInChI=1S/C19H22N4O3S2/c24-28(25,22-11-5-2-6-12-22)17-10-7-13-23-18(17)20-21-19(23)27-15-14-26-16-8-3-1-4-9-16/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2
InChIKeyDTESTHGPBCFLDC-UHFFFAOYSA-N
XLogP3.08
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(2-phenoxyethylsulfanyl)-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine
CID 50840947
3-[(4-ethenylphenyl)methylsulfanyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine
CID 50841019
3-ethylsulfanyl-8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-[1,2,4]triazolo[4,3-a]pyridine
CID 50841021
N-(2-phenoxyethyl)-2-piperidin-1-ylsulfonylbenzamide
CID 33250445
2-[(2-chlorophenyl)methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53135131
N-(3-phenoxypropyl)-2-piperidin-1-ylsulfonylbenzamide
CID 33176179
4-[2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
CID 30048334
tert-butyl 2-(3-oxo-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate
CID 53135144
1-(2-methylsulfonylphenyl)sulfonylazepane
CID 86922481
4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine
CID 60733066
2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513690
phenyl 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate
CID 27778826

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenoxyethylsulfanyl)-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(2-phenoxyethylsulfanyl)-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine (CID 50840769) is 3-(2-phenoxyethylsulfanyl)-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(2-phenoxyethylsulfanyl)-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(2-phenoxyethylsulfanyl)-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine is O=S(=O)(c1cccn2c(SCCOc3ccccc3)nnc12)N1CCCCC1.
What is the InChIKey of 3-(2-phenoxyethylsulfanyl)-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is DTESTHGPBCFLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c24-28(25,22-11-5-2-6-12-22)17-10-7-13-23-18(17)20-21-19(23)27-15-14-26-16-8-3-1-4-9-16/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2.
What are the key properties of 3-(2-phenoxyethylsulfanyl)-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine?
3-(2-phenoxyethylsulfanyl)-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 418.54 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenoxyethylsulfanyl)-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 50840769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).