1-[2-dibenzothiophen-2-yl-2-(4-phenyltriazol-1-yl)ethyl]piperazine

C26H25N5S — CID 127050154

IUPAC1-[2-dibenzothiophen-2-yl-2-(4-phenyltriazol-1-yl)ethyl]piperazine
SMILESc1ccc(-c2cn(C(CN3CCNCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1
InChIInChI=1S/C26H25N5S/c1-2-6-19(7-3-1)23-17-31(29-28-23)24(18-30-14-12-27-13-15-30)20-10-11-26-22(16-20)21-8-4-5-9-25(21)32-26/h1-11,16-17,24,27H,12-15,18H2
InChIKeyMXUJDESTICQEDA-UHFFFAOYSA-N
MW439.59 g/mol
LogP4.81
Rot. Bonds5

About 1-[2-dibenzothiophen-2-yl-2-(4-phenyltriazol-1-yl)ethyl]piperazine

1-[2-dibenzothiophen-2-yl-2-(4-phenyltriazol-1-yl)ethyl]piperazine (PubChem CID 127050154) has the molecular formula C26H25N5S and a molecular weight of 439.59 g/mol. Its IUPAC name is 1-[2-dibenzothiophen-2-yl-2-(4-phenyltriazol-1-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-[2-dibenzothiophen-2-yl-2-(4-phenyltriazol-1-yl)ethyl]piperazine
PubChem CID127050154
Molecular FormulaC26H25N5S
Molecular Weight439.59 g/mol
Exact Mass439.18
IUPAC Name1-[2-dibenzothiophen-2-yl-2-(4-phenyltriazol-1-yl)ethyl]piperazine
SMILESc1ccc(-c2cn(C(CN3CCNCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1
InChIInChI=1S/C26H25N5S/c1-2-6-19(7-3-1)23-17-31(29-28-23)24(18-30-14-12-27-13-15-30)20-10-11-26-22(16-20)21-8-4-5-9-25(21)32-26/h1-11,16-17,24,27H,12-15,18H2
InChIKeyMXUJDESTICQEDA-UHFFFAOYSA-N
XLogP4.81
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methanamine
CID 155556689
(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
1-(1-Dibenzothiophen-2-ylethyl)-4-phenethyl-triazole
CID 57414799

Frequently Asked Questions

What is the IUPAC name of 1-[2-dibenzothiophen-2-yl-2-(4-phenyltriazol-1-yl)ethyl]piperazine?
The IUPAC name of 1-[2-dibenzothiophen-2-yl-2-(4-phenyltriazol-1-yl)ethyl]piperazine (CID 127050154) is 1-[2-dibenzothiophen-2-yl-2-(4-phenyltriazol-1-yl)ethyl]piperazine.
What is the SMILES notation for 1-[2-dibenzothiophen-2-yl-2-(4-phenyltriazol-1-yl)ethyl]piperazine?
The canonical SMILES for 1-[2-dibenzothiophen-2-yl-2-(4-phenyltriazol-1-yl)ethyl]piperazine is c1ccc(-c2cn(C(CN3CCNCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1.
What is the InChIKey of 1-[2-dibenzothiophen-2-yl-2-(4-phenyltriazol-1-yl)ethyl]piperazine?
The InChIKey is MXUJDESTICQEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5S/c1-2-6-19(7-3-1)23-17-31(29-28-23)24(18-30-14-12-27-13-15-30)20-10-11-26-22(16-20)21-8-4-5-9-25(21)32-26/h1-11,16-17,24,27H,12-15,18H2.
What are the key properties of 1-[2-dibenzothiophen-2-yl-2-(4-phenyltriazol-1-yl)ethyl]piperazine?
1-[2-dibenzothiophen-2-yl-2-(4-phenyltriazol-1-yl)ethyl]piperazine has a molecular weight of 439.59 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-dibenzothiophen-2-yl-2-(4-phenyltriazol-1-yl)ethyl]piperazine is sourced from PubChem (CID 127050154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).