1-(1-dibenzothiophen-2-ylethyl)-4-(2,5-difluorophenyl)triazole

C22H15F2N3S — CID 57415150

IUPAC1-(1-dibenzothiophen-2-ylethyl)-4-(2,5-difluorophenyl)triazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(-c2cc(F)ccc2F)nn1
InChIInChI=1S/C22H15F2N3S/c1-13(27-12-20(25-26-27)18-11-15(23)7-8-19(18)24)14-6-9-22-17(10-14)16-4-2-3-5-21(16)28-22/h2-13H,1H3
InChIKeyWVVVARFIKNJIHU-UHFFFAOYSA-N
MW391.45 g/mol
LogP6.20
Rot. Bonds3

About 1-(1-dibenzothiophen-2-ylethyl)-4-(2,5-difluorophenyl)triazole

1-(1-dibenzothiophen-2-ylethyl)-4-(2,5-difluorophenyl)triazole (PubChem CID 57415150) has the molecular formula C22H15F2N3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-(1-dibenzothiophen-2-ylethyl)-4-(2,5-difluorophenyl)triazole.

Molecular Properties

Compound Name1-(1-dibenzothiophen-2-ylethyl)-4-(2,5-difluorophenyl)triazole
PubChem CID57415150
Molecular FormulaC22H15F2N3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name1-(1-dibenzothiophen-2-ylethyl)-4-(2,5-difluorophenyl)triazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(-c2cc(F)ccc2F)nn1
InChIInChI=1S/C22H15F2N3S/c1-13(27-12-20(25-26-27)18-11-15(23)7-8-19(18)24)14-6-9-22-17(10-14)16-4-2-3-5-21(16)28-22/h2-13H,1H3
InChIKeyWVVVARFIKNJIHU-UHFFFAOYSA-N
XLogP6.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 56.20
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-(2,5-difluorophenyl)triazole?
The IUPAC name of 1-(1-dibenzothiophen-2-ylethyl)-4-(2,5-difluorophenyl)triazole (CID 57415150) is 1-(1-dibenzothiophen-2-ylethyl)-4-(2,5-difluorophenyl)triazole.
What is the SMILES notation for 1-(1-dibenzothiophen-2-ylethyl)-4-(2,5-difluorophenyl)triazole?
The canonical SMILES for 1-(1-dibenzothiophen-2-ylethyl)-4-(2,5-difluorophenyl)triazole is CC(c1ccc2sc3ccccc3c2c1)n1cc(-c2cc(F)ccc2F)nn1.
What is the InChIKey of 1-(1-dibenzothiophen-2-ylethyl)-4-(2,5-difluorophenyl)triazole?
The InChIKey is WVVVARFIKNJIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3S/c1-13(27-12-20(25-26-27)18-11-15(23)7-8-19(18)24)14-6-9-22-17(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-(2,5-difluorophenyl)triazole?
1-(1-dibenzothiophen-2-ylethyl)-4-(2,5-difluorophenyl)triazole has a molecular weight of 391.45 g/mol, XLogP of 6.20, 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-(2,5-difluorophenyl)triazole is sourced from PubChem (CID 57415150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).