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

C22H17Cl2N3S — CID 3135075

IUPAC3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESClc1cccc(Cl)c1CSc1nnc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C22H17Cl2N3S/c23-19-12-7-13-20(24)18(19)15-28-22-26-25-21(14-16-8-3-1-4-9-16)27(22)17-10-5-2-6-11-17/h1-13H,14-15H2
InChIKeyXQIAXEGLLTUMLC-UHFFFAOYSA-N
MW426.37 g/mol
LogP6.46
Rot. Bonds6

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

3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 3135075) has the molecular formula C22H17Cl2N3S and a molecular weight of 426.37 g/mol. Its IUPAC name is 3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID3135075
Molecular FormulaC22H17Cl2N3S
Molecular Weight426.37 g/mol
Exact Mass425.05
IUPAC Name3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESClc1cccc(Cl)c1CSc1nnc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C22H17Cl2N3S/c23-19-12-7-13-20(24)18(19)15-28-22-26-25-21(14-16-8-3-1-4-9-16)27(22)17-10-5-2-6-11-17/h1-13H,14-15H2
InChIKeyXQIAXEGLLTUMLC-UHFFFAOYSA-N
XLogP6.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.37
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126114630
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2047264
3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 7207811
3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 3115029
3-benzylsulfanyl-5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 18284726
3-benzyl-5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 41265818
5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 18166667
2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetonitrile
CID 2803572
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
CID 24577240
3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 2223427
3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126112275
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 16513901

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (CID 3135075) is 3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is Clc1cccc(Cl)c1CSc1nnc(Cc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is XQIAXEGLLTUMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3S/c23-19-12-7-13-20(24)18(19)15-28-22-26-25-21(14-16-8-3-1-4-9-16)27(22)17-10-5-2-6-11-17/h1-13H,14-15H2.
What are the key properties of 3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 426.37 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 3135075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).