4-butyl-1-(1-dibenzothiophen-2-ylethyl)triazole

C20H21N3S — CID 57414672

IUPAC4-butyl-1-(1-dibenzothiophen-2-ylethyl)triazole
SMILESCCCCc1cn(C(C)c2ccc3sc4ccccc4c3c2)nn1
InChIInChI=1S/C20H21N3S/c1-3-4-7-16-13-23(22-21-16)14(2)15-10-11-20-18(12-15)17-8-5-6-9-19(17)24-20/h5-6,8-14H,3-4,7H2,1-2H3
InChIKeyHZKIOIBQLKTKEM-UHFFFAOYSA-N
MW335.48 g/mol
LogP5.60
Rot. Bonds5

About 4-butyl-1-(1-dibenzothiophen-2-ylethyl)triazole

4-butyl-1-(1-dibenzothiophen-2-ylethyl)triazole (PubChem CID 57414672) has the molecular formula C20H21N3S and a molecular weight of 335.48 g/mol. Its IUPAC name is 4-butyl-1-(1-dibenzothiophen-2-ylethyl)triazole.

Molecular Properties

Compound Name4-butyl-1-(1-dibenzothiophen-2-ylethyl)triazole
PubChem CID57414672
Molecular FormulaC20H21N3S
Molecular Weight335.48 g/mol
Exact Mass335.15
IUPAC Name4-butyl-1-(1-dibenzothiophen-2-ylethyl)triazole
SMILESCCCCc1cn(C(C)c2ccc3sc4ccccc4c3c2)nn1
InChIInChI=1S/C20H21N3S/c1-3-4-7-16-13-23(22-21-16)14(2)15-10-11-20-18(12-15)17-8-5-6-9-19(17)24-20/h5-6,8-14H,3-4,7H2,1-2H3
InChIKeyHZKIOIBQLKTKEM-UHFFFAOYSA-N
XLogP5.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.48
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(1-dibenzothiophen-2-ylethyl)triazole?
The IUPAC name of 4-butyl-1-(1-dibenzothiophen-2-ylethyl)triazole (CID 57414672) is 4-butyl-1-(1-dibenzothiophen-2-ylethyl)triazole.
What is the SMILES notation for 4-butyl-1-(1-dibenzothiophen-2-ylethyl)triazole?
The canonical SMILES for 4-butyl-1-(1-dibenzothiophen-2-ylethyl)triazole is CCCCc1cn(C(C)c2ccc3sc4ccccc4c3c2)nn1.
What is the InChIKey of 4-butyl-1-(1-dibenzothiophen-2-ylethyl)triazole?
The InChIKey is HZKIOIBQLKTKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3S/c1-3-4-7-16-13-23(22-21-16)14(2)15-10-11-20-18(12-15)17-8-5-6-9-19(17)24-20/h5-6,8-14H,3-4,7H2,1-2H3.
What are the key properties of 4-butyl-1-(1-dibenzothiophen-2-ylethyl)triazole?
4-butyl-1-(1-dibenzothiophen-2-ylethyl)triazole has a molecular weight of 335.48 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(1-dibenzothiophen-2-ylethyl)triazole is sourced from PubChem (CID 57414672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).