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

C27H27N5S — CID 127050448

IUPAC1-[2-dibenzothiophen-2-yl-2-[4-(4-methylphenyl)triazol-1-yl]ethyl]piperazine
SMILESCc1ccc(-c2cn(C(CN3CCNCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1
InChIInChI=1S/C27H27N5S/c1-19-6-8-20(9-7-19)24-17-32(30-29-24)25(18-31-14-12-28-13-15-31)21-10-11-27-23(16-21)22-4-2-3-5-26(22)33-27/h2-11,16-17,25,28H,12-15,18H2,1H3
InChIKeyXYSFMKFPWVWPFG-UHFFFAOYSA-N
MW453.62 g/mol
LogP5.12
Rot. Bonds5

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

1-[2-dibenzothiophen-2-yl-2-[4-(4-methylphenyl)triazol-1-yl]ethyl]piperazine (PubChem CID 127050448) has the molecular formula C27H27N5S and a molecular weight of 453.62 g/mol. Its IUPAC name is 1-[2-dibenzothiophen-2-yl-2-[4-(4-methylphenyl)triazol-1-yl]ethyl]piperazine.

Molecular Properties

Compound Name1-[2-dibenzothiophen-2-yl-2-[4-(4-methylphenyl)triazol-1-yl]ethyl]piperazine
PubChem CID127050448
Molecular FormulaC27H27N5S
Molecular Weight453.62 g/mol
Exact Mass453.20
IUPAC Name1-[2-dibenzothiophen-2-yl-2-[4-(4-methylphenyl)triazol-1-yl]ethyl]piperazine
SMILESCc1ccc(-c2cn(C(CN3CCNCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1
InChIInChI=1S/C27H27N5S/c1-19-6-8-20(9-7-19)24-17-32(30-29-24)25(18-31-14-12-28-13-15-31)21-10-11-27-23(16-21)22-4-2-3-5-26(22)33-27/h2-11,16-17,25,28H,12-15,18H2,1H3
InChIKeyXYSFMKFPWVWPFG-UHFFFAOYSA-N
XLogP5.12
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.62
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-dibenzothiophen-2-yl-2-[4-(4-methylphenyl)triazol-1-yl]ethyl]piperazine?
The IUPAC name of 1-[2-dibenzothiophen-2-yl-2-[4-(4-methylphenyl)triazol-1-yl]ethyl]piperazine (CID 127050448) is 1-[2-dibenzothiophen-2-yl-2-[4-(4-methylphenyl)triazol-1-yl]ethyl]piperazine.
What is the SMILES notation for 1-[2-dibenzothiophen-2-yl-2-[4-(4-methylphenyl)triazol-1-yl]ethyl]piperazine?
The canonical SMILES for 1-[2-dibenzothiophen-2-yl-2-[4-(4-methylphenyl)triazol-1-yl]ethyl]piperazine is Cc1ccc(-c2cn(C(CN3CCNCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1.
What is the InChIKey of 1-[2-dibenzothiophen-2-yl-2-[4-(4-methylphenyl)triazol-1-yl]ethyl]piperazine?
The InChIKey is XYSFMKFPWVWPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5S/c1-19-6-8-20(9-7-19)24-17-32(30-29-24)25(18-31-14-12-28-13-15-31)21-10-11-27-23(16-21)22-4-2-3-5-26(22)33-27/h2-11,16-17,25,28H,12-15,18H2,1H3.
What are the key properties of 1-[2-dibenzothiophen-2-yl-2-[4-(4-methylphenyl)triazol-1-yl]ethyl]piperazine?
1-[2-dibenzothiophen-2-yl-2-[4-(4-methylphenyl)triazol-1-yl]ethyl]piperazine has a molecular weight of 453.62 g/mol, XLogP of 5.12, 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-(4-methylphenyl)triazol-1-yl]ethyl]piperazine is sourced from PubChem (CID 127050448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).