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

C19H19N3S — CID 57414671

IUPAC1-(1-dibenzothiophen-2-ylethyl)-4-propyltriazole
SMILESCCCc1cn(C(C)c2ccc3sc4ccccc4c3c2)nn1
InChIInChI=1S/C19H19N3S/c1-3-6-15-12-22(21-20-15)13(2)14-9-10-19-17(11-14)16-7-4-5-8-18(16)23-19/h4-5,7-13H,3,6H2,1-2H3
InChIKeyWTCSENDBNKWTOZ-UHFFFAOYSA-N
MW321.45 g/mol
LogP5.21
Rot. Bonds4

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

1-(1-dibenzothiophen-2-ylethyl)-4-propyltriazole (PubChem CID 57414671) has the molecular formula C19H19N3S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-(1-dibenzothiophen-2-ylethyl)-4-propyltriazole.

Molecular Properties

Compound Name1-(1-dibenzothiophen-2-ylethyl)-4-propyltriazole
PubChem CID57414671
Molecular FormulaC19H19N3S
Molecular Weight321.45 g/mol
Exact Mass321.13
IUPAC Name1-(1-dibenzothiophen-2-ylethyl)-4-propyltriazole
SMILESCCCc1cn(C(C)c2ccc3sc4ccccc4c3c2)nn1
InChIInChI=1S/C19H19N3S/c1-3-6-15-12-22(21-20-15)13(2)14-9-10-19-17(11-14)16-7-4-5-8-18(16)23-19/h4-5,7-13H,3,6H2,1-2H3
InChIKeyWTCSENDBNKWTOZ-UHFFFAOYSA-N
XLogP5.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
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-(2,4-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-propyltriazole?
The IUPAC name of 1-(1-dibenzothiophen-2-ylethyl)-4-propyltriazole (CID 57414671) is 1-(1-dibenzothiophen-2-ylethyl)-4-propyltriazole.
What is the SMILES notation for 1-(1-dibenzothiophen-2-ylethyl)-4-propyltriazole?
The canonical SMILES for 1-(1-dibenzothiophen-2-ylethyl)-4-propyltriazole is CCCc1cn(C(C)c2ccc3sc4ccccc4c3c2)nn1.
What is the InChIKey of 1-(1-dibenzothiophen-2-ylethyl)-4-propyltriazole?
The InChIKey is WTCSENDBNKWTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3S/c1-3-6-15-12-22(21-20-15)13(2)14-9-10-19-17(11-14)16-7-4-5-8-18(16)23-19/h4-5,7-13H,3,6H2,1-2H3.
What are the key properties of 1-(1-dibenzothiophen-2-ylethyl)-4-propyltriazole?
1-(1-dibenzothiophen-2-ylethyl)-4-propyltriazole has a molecular weight of 321.45 g/mol, XLogP of 5.21, 4 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-propyltriazole is sourced from PubChem (CID 57414671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).