4-(2-chloro-4-fluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole

C22H15ClFN3S — CID 57414915

IUPAC4-(2-chloro-4-fluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccc(F)cc2Cl)nn1
InChIInChI=1S/C22H15ClFN3S/c1-13(27-12-20(25-26-27)17-8-7-15(24)11-19(17)23)14-6-9-22-18(10-14)16-4-2-3-5-21(16)28-22/h2-13H,1H3
InChIKeyWHLPUYVQMUBDER-UHFFFAOYSA-N
MW407.90 g/mol
LogP6.71
Rot. Bonds3

About 4-(2-chloro-4-fluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole

4-(2-chloro-4-fluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole (PubChem CID 57414915) has the molecular formula C22H15ClFN3S and a molecular weight of 407.90 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole
PubChem CID57414915
Molecular FormulaC22H15ClFN3S
Molecular Weight407.90 g/mol
Exact Mass407.07
IUPAC Name4-(2-chloro-4-fluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccc(F)cc2Cl)nn1
InChIInChI=1S/C22H15ClFN3S/c1-13(27-12-20(25-26-27)17-8-7-15(24)11-19(17)23)14-6-9-22-18(10-14)16-4-2-3-5-21(16)28-22/h2-13H,1H3
InChIKeyWHLPUYVQMUBDER-UHFFFAOYSA-N
XLogP6.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole (CID 57414915) is 4-(2-chloro-4-fluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole is CC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccc(F)cc2Cl)nn1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole?
The InChIKey is WHLPUYVQMUBDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3S/c1-13(27-12-20(25-26-27)17-8-7-15(24)11-19(17)23)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 4-(2-chloro-4-fluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole?
4-(2-chloro-4-fluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole has a molecular weight of 407.90 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole is sourced from PubChem (CID 57414915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).