1-(1-dibenzothiophen-2-ylethyl)-4-hexyltriazole

C22H25N3S — CID 57414673

IUPAC1-(1-dibenzothiophen-2-ylethyl)-4-hexyltriazole
SMILESCCCCCCc1cn(C(C)c2ccc3sc4ccccc4c3c2)nn1
InChIInChI=1S/C22H25N3S/c1-3-4-5-6-9-18-15-25(24-23-18)16(2)17-12-13-22-20(14-17)19-10-7-8-11-21(19)26-22/h7-8,10-16H,3-6,9H2,1-2H3
InChIKeyBKOJITXYEKIXDQ-UHFFFAOYSA-N
MW363.53 g/mol
LogP6.38
Rot. Bonds7

About 1-(1-dibenzothiophen-2-ylethyl)-4-hexyltriazole

1-(1-dibenzothiophen-2-ylethyl)-4-hexyltriazole (PubChem CID 57414673) has the molecular formula C22H25N3S and a molecular weight of 363.53 g/mol. Its IUPAC name is 1-(1-dibenzothiophen-2-ylethyl)-4-hexyltriazole.

Molecular Properties

Compound Name1-(1-dibenzothiophen-2-ylethyl)-4-hexyltriazole
PubChem CID57414673
Molecular FormulaC22H25N3S
Molecular Weight363.53 g/mol
Exact Mass363.18
IUPAC Name1-(1-dibenzothiophen-2-ylethyl)-4-hexyltriazole
SMILESCCCCCCc1cn(C(C)c2ccc3sc4ccccc4c3c2)nn1
InChIInChI=1S/C22H25N3S/c1-3-4-5-6-9-18-15-25(24-23-18)16(2)17-12-13-22-20(14-17)19-10-7-8-11-21(19)26-22/h7-8,10-16H,3-6,9H2,1-2H3
InChIKeyBKOJITXYEKIXDQ-UHFFFAOYSA-N
XLogP6.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[4-(1-benzothiophen-5-yl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 89943856
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
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-(2,4-dichlorophenyl)triazole
CID 57414914
4-(2-Chloro-4-fluoro-phenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole
CID 57414915

Frequently Asked Questions

What is the IUPAC name of 1-(1-dibenzothiophen-2-ylethyl)-4-hexyltriazole?
The IUPAC name of 1-(1-dibenzothiophen-2-ylethyl)-4-hexyltriazole (CID 57414673) is 1-(1-dibenzothiophen-2-ylethyl)-4-hexyltriazole.
What is the SMILES notation for 1-(1-dibenzothiophen-2-ylethyl)-4-hexyltriazole?
The canonical SMILES for 1-(1-dibenzothiophen-2-ylethyl)-4-hexyltriazole is CCCCCCc1cn(C(C)c2ccc3sc4ccccc4c3c2)nn1.
What is the InChIKey of 1-(1-dibenzothiophen-2-ylethyl)-4-hexyltriazole?
The InChIKey is BKOJITXYEKIXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3S/c1-3-4-5-6-9-18-15-25(24-23-18)16(2)17-12-13-22-20(14-17)19-10-7-8-11-21(19)26-22/h7-8,10-16H,3-6,9H2,1-2H3.
What are the key properties of 1-(1-dibenzothiophen-2-ylethyl)-4-hexyltriazole?
1-(1-dibenzothiophen-2-ylethyl)-4-hexyltriazole has a molecular weight of 363.53 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-dibenzothiophen-2-ylethyl)-4-hexyltriazole is sourced from PubChem (CID 57414673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).