1-(1-dibenzothiophen-2-ylethyl)-4-(2,4-dichlorophenyl)triazole

C22H15Cl2N3S — CID 57414914

IUPAC1-(1-dibenzothiophen-2-ylethyl)-4-(2,4-dichlorophenyl)triazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccc(Cl)cc2Cl)nn1
InChIInChI=1S/C22H15Cl2N3S/c1-13(27-12-20(25-26-27)17-8-7-15(23)11-19(17)24)14-6-9-22-18(10-14)16-4-2-3-5-21(16)28-22/h2-13H,1H3
InChIKeyKQYDNNNIWBPIAV-UHFFFAOYSA-N
MW424.36 g/mol
LogP7.23
Rot. Bonds3

About 1-(1-dibenzothiophen-2-ylethyl)-4-(2,4-dichlorophenyl)triazole

1-(1-dibenzothiophen-2-ylethyl)-4-(2,4-dichlorophenyl)triazole (PubChem CID 57414914) has the molecular formula C22H15Cl2N3S and a molecular weight of 424.36 g/mol. Its IUPAC name is 1-(1-dibenzothiophen-2-ylethyl)-4-(2,4-dichlorophenyl)triazole.

Molecular Properties

Compound Name1-(1-dibenzothiophen-2-ylethyl)-4-(2,4-dichlorophenyl)triazole
PubChem CID57414914
Molecular FormulaC22H15Cl2N3S
Molecular Weight424.36 g/mol
Exact Mass423.04
IUPAC Name1-(1-dibenzothiophen-2-ylethyl)-4-(2,4-dichlorophenyl)triazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccc(Cl)cc2Cl)nn1
InChIInChI=1S/C22H15Cl2N3S/c1-13(27-12-20(25-26-27)17-8-7-15(23)11-19(17)24)14-6-9-22-18(10-14)16-4-2-3-5-21(16)28-22/h2-13H,1H3
InChIKeyKQYDNNNIWBPIAV-UHFFFAOYSA-N
XLogP7.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.36
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-dibenzothiophen-2-ylethyl)-4-(2,4-dichlorophenyl)triazole?
The IUPAC name of 1-(1-dibenzothiophen-2-ylethyl)-4-(2,4-dichlorophenyl)triazole (CID 57414914) is 1-(1-dibenzothiophen-2-ylethyl)-4-(2,4-dichlorophenyl)triazole.
What is the SMILES notation for 1-(1-dibenzothiophen-2-ylethyl)-4-(2,4-dichlorophenyl)triazole?
The canonical SMILES for 1-(1-dibenzothiophen-2-ylethyl)-4-(2,4-dichlorophenyl)triazole is CC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccc(Cl)cc2Cl)nn1.
What is the InChIKey of 1-(1-dibenzothiophen-2-ylethyl)-4-(2,4-dichlorophenyl)triazole?
The InChIKey is KQYDNNNIWBPIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3S/c1-13(27-12-20(25-26-27)17-8-7-15(23)11-19(17)24)14-6-9-22-18(10-14)16-4-2-3-5-21(16)28-22/h2-13H,1H3.
What are the key properties of 1-(1-dibenzothiophen-2-ylethyl)-4-(2,4-dichlorophenyl)triazole?
1-(1-dibenzothiophen-2-ylethyl)-4-(2,4-dichlorophenyl)triazole has a molecular weight of 424.36 g/mol, XLogP of 7.23, 3 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-(2,4-dichlorophenyl)triazole is sourced from PubChem (CID 57414914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).