1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine

C21H31N5O2S2 — CID 3231972

IUPAC1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nnc(SCCN4CCCC4)n3C)CC2)cc1
InChIInChI=1S/C21H31N5O2S2/c1-17-5-7-19(8-6-17)30(27,28)26-13-9-18(10-14-26)20-22-23-21(24(20)2)29-16-15-25-11-3-4-12-25/h5-8,18H,3-4,9-16H2,1-2H3
InChIKeyUTBQINAEOFOKHC-UHFFFAOYSA-N
MW449.65 g/mol
LogP2.88
Rot. Bonds7

About 1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine

1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 3231972) has the molecular formula C21H31N5O2S2 and a molecular weight of 449.65 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID3231972
Molecular FormulaC21H31N5O2S2
Molecular Weight449.65 g/mol
Exact Mass449.19
IUPAC Name1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nnc(SCCN4CCCC4)n3C)CC2)cc1
InChIInChI=1S/C21H31N5O2S2/c1-17-5-7-19(8-6-17)30(27,28)26-13-9-18(10-14-26)20-22-23-21(24(20)2)29-16-15-25-11-3-4-12-25/h5-8,18H,3-4,9-16H2,1-2H3
InChIKeyUTBQINAEOFOKHC-UHFFFAOYSA-N
XLogP2.88
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.65
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine (CID 3231972) is 1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine is Cc1ccc(S(=O)(=O)N2CCC(c3nnc(SCCN4CCCC4)n3C)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is UTBQINAEOFOKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S2/c1-17-5-7-19(8-6-17)30(27,28)26-13-9-18(10-14-26)20-22-23-21(24(20)2)29-16-15-25-11-3-4-12-25/h5-8,18H,3-4,9-16H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 449.65 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 3231972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).