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

C24H29N5S — CID 127051307

IUPAC1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperazine
SMILESCCCCc1cn(C(CN2CCNCC2)c2ccc3sc4ccccc4c3c2)nn1
InChIInChI=1S/C24H29N5S/c1-2-3-6-19-16-29(27-26-19)22(17-28-13-11-25-12-14-28)18-9-10-24-21(15-18)20-7-4-5-8-23(20)30-24/h4-5,7-10,15-16,22,25H,2-3,6,11-14,17H2,1H3
InChIKeyNOPVMXNXNPUJJC-UHFFFAOYSA-N
MW419.60 g/mol
LogP4.48
Rot. Bonds7

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

1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperazine (PubChem CID 127051307) has the molecular formula C24H29N5S and a molecular weight of 419.60 g/mol. Its IUPAC name is 1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperazine.

Molecular Properties

Compound Name1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperazine
PubChem CID127051307
Molecular FormulaC24H29N5S
Molecular Weight419.60 g/mol
Exact Mass419.21
IUPAC Name1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperazine
SMILESCCCCc1cn(C(CN2CCNCC2)c2ccc3sc4ccccc4c3c2)nn1
InChIInChI=1S/C24H29N5S/c1-2-3-6-19-16-29(27-26-19)22(17-28-13-11-25-12-14-28)18-9-10-24-21(15-18)20-7-4-5-8-23(20)30-24/h4-5,7-10,15-16,22,25H,2-3,6,11-14,17H2,1H3
InChIKeyNOPVMXNXNPUJJC-UHFFFAOYSA-N
XLogP4.48
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-[4-(1-benzothiophen-5-yl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 89943856
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
1-(1-Dibenzothiophen-2-ylethyl)-4-(4-nitrophenyl)triazole
CID 57414800
1-(1-Dibenzothiophen-2-ylethyl)-4-(2-nitrophenyl)triazole
CID 57414911
1-(1-Dibenzothiophen-2-ylethyl)-4-(2,5-difluorophenyl)triazole
CID 57415150
1-(1-Dibenzothiophen-2-ylethyl)-4-(3-thienyl)triazole
CID 57414801

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperazine?
The IUPAC name of 1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperazine (CID 127051307) is 1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperazine.
What is the SMILES notation for 1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperazine?
The canonical SMILES for 1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperazine is CCCCc1cn(C(CN2CCNCC2)c2ccc3sc4ccccc4c3c2)nn1.
What is the InChIKey of 1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperazine?
The InChIKey is NOPVMXNXNPUJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5S/c1-2-3-6-19-16-29(27-26-19)22(17-28-13-11-25-12-14-28)18-9-10-24-21(15-18)20-7-4-5-8-23(20)30-24/h4-5,7-10,15-16,22,25H,2-3,6,11-14,17H2,1H3.
What are the key properties of 1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperazine?
1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperazine has a molecular weight of 419.60 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]piperazine is sourced from PubChem (CID 127051307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).