1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperidine

C25H30N4S — CID 127048167

IUPAC1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperidine
SMILESCCCCc1cn(C(CN2CCCCC2)c2ccc3sc4ccccc4c3c2)nn1
InChIInChI=1S/C25H30N4S/c1-2-3-9-20-17-29(27-26-20)23(18-28-14-7-4-8-15-28)19-12-13-25-22(16-19)21-10-5-6-11-24(21)30-25/h5-6,10-13,16-17,23H,2-4,7-9,14-15,18H2,1H3
InChIKeyCRMCNRYCLPUBHP-UHFFFAOYSA-N
MW418.61 g/mol
LogP6.06
Rot. Bonds7

About 1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperidine

1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperidine (PubChem CID 127048167) has the molecular formula C25H30N4S and a molecular weight of 418.61 g/mol. Its IUPAC name is 1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperidine.

Molecular Properties

Compound Name1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperidine
PubChem CID127048167
Molecular FormulaC25H30N4S
Molecular Weight418.61 g/mol
Exact Mass418.22
IUPAC Name1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperidine
SMILESCCCCc1cn(C(CN2CCCCC2)c2ccc3sc4ccccc4c3c2)nn1
InChIInChI=1S/C25H30N4S/c1-2-3-9-20-17-29(27-26-20)23(18-28-14-7-4-8-15-28)19-12-13-25-22(16-19)21-10-5-6-11-24(21)30-25/h5-6,10-13,16-17,23H,2-4,7-9,14-15,18H2,1H3
InChIKeyCRMCNRYCLPUBHP-UHFFFAOYSA-N
XLogP6.06
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70979931
(3R)-3-[4-(5-phenylthiophen-2-yl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70980788
(3R)-3-[4-[5-[3-(fluoromethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 89943615
(3R)-3-[4-(1-benzothiophen-5-yl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 89943856
(3R)-3-[4-[5-[3-(piperidin-1-ylmethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 155525284
4-[4-(4-Dibenzothiophen-2-yltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine
CID 162675659
1-(1-Dibenzothiophen-2-ylethyl)-4-phenyl-triazole
CID 57414670
1-(1-Dibenzothiophen-2-ylethyl)-4-propyl-triazole
CID 57414671
4-Butyl-1-(1-dibenzothiophen-2-ylethyl)triazole
CID 57414672
1-(1-Dibenzothiophen-2-ylethyl)-4-hexyl-triazole
CID 57414673
4-(4-Tert-butylphenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole
CID 57414797
1-(1-Dibenzothiophen-2-ylethyl)-4-(p-tolyl)triazole
CID 57414798

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperidine?
The IUPAC name of 1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperidine (CID 127048167) is 1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperidine.
What is the SMILES notation for 1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperidine?
The canonical SMILES for 1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperidine is CCCCc1cn(C(CN2CCCCC2)c2ccc3sc4ccccc4c3c2)nn1.
What is the InChIKey of 1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperidine?
The InChIKey is CRMCNRYCLPUBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4S/c1-2-3-9-20-17-29(27-26-20)23(18-28-14-7-4-8-15-28)19-12-13-25-22(16-19)21-10-5-6-11-24(21)30-25/h5-6,10-13,16-17,23H,2-4,7-9,14-15,18H2,1H3.
What are the key properties of 1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperidine?
1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperidine has a molecular weight of 418.61 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperidine is sourced from PubChem (CID 127048167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).