1-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine

C23H28N4O2S2 — CID 23407856

IUPAC1-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
SMILESCc1ccc(S(=O)(=O)Cc2nnc(SCCN3CCCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H28N4O2S2/c1-19-10-12-21(13-11-19)31(28,29)18-22-24-25-23(27(22)20-8-4-2-5-9-20)30-17-16-26-14-6-3-7-15-26/h2,4-5,8-13H,3,6-7,14-18H2,1H3
InChIKeyJGWOWKJMYQLQMK-UHFFFAOYSA-N
MW456.64 g/mol
LogP4.13
Rot. Bonds8

About 1-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine

1-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine (PubChem CID 23407856) has the molecular formula C23H28N4O2S2 and a molecular weight of 456.64 g/mol. Its IUPAC name is 1-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
PubChem CID23407856
Molecular FormulaC23H28N4O2S2
Molecular Weight456.64 g/mol
Exact Mass456.17
IUPAC Name1-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
SMILESCc1ccc(S(=O)(=O)Cc2nnc(SCCN3CCCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H28N4O2S2/c1-19-10-12-21(13-11-19)31(28,29)18-22-24-25-23(27(22)20-8-4-2-5-9-20)30-17-16-26-14-6-3-7-15-26/h2,4-5,8-13H,3,6-7,14-18H2,1H3
InChIKeyJGWOWKJMYQLQMK-UHFFFAOYSA-N
XLogP4.13
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole
CID 23407965
3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23408015
3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23407850
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 23406962
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23407841
3-(benzenesulfonylmethyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 23406819
N-[4-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 23407912
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 23407998
N-(4-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407899
3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole
CID 23406938
4-fluoro-N-[[4-phenyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
CID 1151097
N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407915

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine?
The IUPAC name of 1-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine (CID 23407856) is 1-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine.
What is the SMILES notation for 1-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine?
The canonical SMILES for 1-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine is Cc1ccc(S(=O)(=O)Cc2nnc(SCCN3CCCCC3)n2-c2ccccc2)cc1.
What is the InChIKey of 1-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine?
The InChIKey is JGWOWKJMYQLQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S2/c1-19-10-12-21(13-11-19)31(28,29)18-22-24-25-23(27(22)20-8-4-2-5-9-20)30-17-16-26-14-6-3-7-15-26/h2,4-5,8-13H,3,6-7,14-18H2,1H3.
What are the key properties of 1-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine?
1-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine has a molecular weight of 456.64 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine is sourced from PubChem (CID 23407856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).