1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine

C22H26N4O2S2 — CID 653852

IUPAC1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine
SMILESCCn1c(SCc2ccccc2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H26N4O2S2/c1-2-26-21(23-24-22(26)29-17-18-9-5-3-6-10-18)19-11-13-20(14-12-19)30(27,28)25-15-7-4-8-16-25/h3,5-6,9-14H,2,4,7-8,15-17H2,1H3
InChIKeyDGUVSZRYMSTTGC-UHFFFAOYSA-N
MW442.61 g/mol
LogP4.43
Rot. Bonds7

About 1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine

1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine (PubChem CID 653852) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine
PubChem CID653852
Molecular FormulaC22H26N4O2S2
Molecular Weight442.61 g/mol
Exact Mass442.15
IUPAC Name1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine
SMILESCCn1c(SCc2ccccc2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H26N4O2S2/c1-2-26-21(23-24-22(26)29-17-18-9-5-3-6-10-18)19-11-13-20(14-12-19)30(27,28)25-15-7-4-8-16-25/h3,5-6,9-14H,2,4,7-8,15-17H2,1H3
InChIKeyDGUVSZRYMSTTGC-UHFFFAOYSA-N
XLogP4.43
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 1146575
2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154701
N-(2,6-dimethylphenyl)-2-[[4-ethyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1173394
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 5132162
2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 1137215
5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 42987880
1-(4-benzylpiperazin-1-yl)-2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4000880
2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3171999
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 17448128
3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377
1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
CID 7593932
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
CID 2036494

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine?
The IUPAC name of 1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine (CID 653852) is 1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine.
What is the SMILES notation for 1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine?
The canonical SMILES for 1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine is CCn1c(SCc2ccccc2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine?
The InChIKey is DGUVSZRYMSTTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-2-26-21(23-24-22(26)29-17-18-9-5-3-6-10-18)19-11-13-20(14-12-19)30(27,28)25-15-7-4-8-16-25/h3,5-6,9-14H,2,4,7-8,15-17H2,1H3.
What are the key properties of 1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine?
1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine has a molecular weight of 442.61 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine is sourced from PubChem (CID 653852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).