3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

C19H26N4O3S — CID 126809488

IUPAC3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCCCC1c1nnc2n1CCCC2
InChIInChI=1S/C19H26N4O3S/c1-14-9-10-16(26-2)17(13-14)27(24,25)23-12-6-3-7-15(23)19-21-20-18-8-4-5-11-22(18)19/h9-10,13,15H,3-8,11-12H2,1-2H3
InChIKeyOCMIJURCAQGRCN-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.85
Rot. Bonds4

About 3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 126809488) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID126809488
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCCCC1c1nnc2n1CCCC2
InChIInChI=1S/C19H26N4O3S/c1-14-9-10-16(26-2)17(13-14)27(24,25)23-12-6-3-7-15(23)19-21-20-18-8-4-5-11-22(18)19/h9-10,13,15H,3-8,11-12H2,1-2H3
InChIKeyOCMIJURCAQGRCN-UHFFFAOYSA-N
XLogP2.85
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(2-methoxy-5-methylphenyl)sulfonyl-2-(2-methylpyrazol-3-yl)piperidine
CID 164637277
(2S)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8799587
7-(2-methoxy-5-methylphenyl)sulfonyl-3-[(2R)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 92622272
3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 55487842
3-[(2R)-1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 97253238
3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 55685232
3-[(2R)-1-(2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 95832965
3-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 92624870
2-[1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3-thiazole
CID 110750417
3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 94017775
3-[1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 47034047
4-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 30747502

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (CID 126809488) is 3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is COc1ccc(C)cc1S(=O)(=O)N1CCCCC1c1nnc2n1CCCC2.
What is the InChIKey of 3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is OCMIJURCAQGRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-14-9-10-16(26-2)17(13-14)27(24,25)23-12-6-3-7-15(23)19-21-20-18-8-4-5-11-22(18)19/h9-10,13,15H,3-8,11-12H2,1-2H3.
What are the key properties of 3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 390.51 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 126809488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).