1-[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine

C18H23BrN4O2S2 — CID 17465035

IUPAC1-[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine
SMILESO=S(=O)(CCSc1nnc(N2CCCCC2)n1C1CC1)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrN4O2S2/c19-14-4-8-16(9-5-14)27(24,25)13-12-26-18-21-20-17(23(18)15-6-7-15)22-10-2-1-3-11-22/h4-5,8-9,15H,1-3,6-7,10-13H2
InChIKeyRCIUTRFMUNOQPE-UHFFFAOYSA-N
MW471.45 g/mol
LogP3.93
Rot. Bonds7

About 1-[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine

1-[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine (PubChem CID 17465035) has the molecular formula C18H23BrN4O2S2 and a molecular weight of 471.45 g/mol. Its IUPAC name is 1-[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine
PubChem CID17465035
Molecular FormulaC18H23BrN4O2S2
Molecular Weight471.45 g/mol
Exact Mass470.04
IUPAC Name1-[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine
SMILESO=S(=O)(CCSc1nnc(N2CCCCC2)n1C1CC1)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrN4O2S2/c19-14-4-8-16(9-5-14)27(24,25)13-12-26-18-21-20-17(23(18)15-6-7-15)22-10-2-1-3-11-22/h4-5,8-9,15H,1-3,6-7,10-13H2
InChIKeyRCIUTRFMUNOQPE-UHFFFAOYSA-N
XLogP3.93
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine (CID 17465035) is 1-[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine is O=S(=O)(CCSc1nnc(N2CCCCC2)n1C1CC1)c1ccc(Br)cc1.
What is the InChIKey of 1-[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine?
The InChIKey is RCIUTRFMUNOQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O2S2/c19-14-4-8-16(9-5-14)27(24,25)13-12-26-18-21-20-17(23(18)15-6-7-15)22-10-2-1-3-11-22/h4-5,8-9,15H,1-3,6-7,10-13H2.
What are the key properties of 1-[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine?
1-[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine has a molecular weight of 471.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 17465035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).