3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

C23H18BrCl2N3OS2 — CID 3361127

IUPAC3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESO=S(Cc1ccc(Br)cc1)Cc1nnc(SCc2c(Cl)cccc2Cl)n1-c1ccccc1
InChIInChI=1S/C23H18BrCl2N3OS2/c24-17-11-9-16(10-12-17)14-32(30)15-22-27-28-23(29(22)18-5-2-1-3-6-18)31-13-19-20(25)7-4-8-21(19)26/h1-12H,13-15H2
InChIKeyWDXXTHDTZIGUAR-UHFFFAOYSA-N
MW567.36 g/mol
LogP7.08
Rot. Bonds8

About 3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 3361127) has the molecular formula C23H18BrCl2N3OS2 and a molecular weight of 567.36 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID3361127
Molecular FormulaC23H18BrCl2N3OS2
Molecular Weight567.36 g/mol
Exact Mass564.95
IUPAC Name3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESO=S(Cc1ccc(Br)cc1)Cc1nnc(SCc2c(Cl)cccc2Cl)n1-c1ccccc1
InChIInChI=1S/C23H18BrCl2N3OS2/c24-17-11-9-16(10-12-17)14-32(30)15-22-27-28-23(29(22)18-5-2-1-3-6-18)31-13-19-20(25)7-4-8-21(19)26/h1-12H,13-15H2
InChIKeyWDXXTHDTZIGUAR-UHFFFAOYSA-N
XLogP7.08
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.36
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (CID 3361127) is 3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is O=S(Cc1ccc(Br)cc1)Cc1nnc(SCc2c(Cl)cccc2Cl)n1-c1ccccc1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is WDXXTHDTZIGUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrCl2N3OS2/c24-17-11-9-16(10-12-17)14-32(30)15-22-27-28-23(29(22)18-5-2-1-3-6-18)31-13-19-20(25)7-4-8-21(19)26/h1-12H,13-15H2.
What are the key properties of 3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 567.36 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 3361127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).