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

C22H16Cl3N3S — CID 126114630

IUPAC3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESClc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H16Cl3N3S/c23-17-8-10-19(11-9-17)28-21(12-15-4-2-1-3-5-15)26-27-22(28)29-14-16-6-7-18(24)13-20(16)25/h1-11,13H,12,14H2
InChIKeyZTULHJDYZXMWAO-UHFFFAOYSA-N
MW460.82 g/mol
LogP7.11
Rot. Bonds6

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

3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 126114630) has the molecular formula C22H16Cl3N3S and a molecular weight of 460.82 g/mol. Its IUPAC name is 3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID126114630
Molecular FormulaC22H16Cl3N3S
Molecular Weight460.82 g/mol
Exact Mass459.01
IUPAC Name3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESClc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H16Cl3N3S/c23-17-8-10-19(11-9-17)28-21(12-15-4-2-1-3-5-15)26-27-22(28)29-14-16-6-7-18(24)13-20(16)25/h1-11,13H,12,14H2
InChIKeyZTULHJDYZXMWAO-UHFFFAOYSA-N
XLogP7.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.82
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 42741839
3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 3135075
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
CID 24577240
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
3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 24521545
3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 7207811
N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline
CID 3135893
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 16513902
5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 21230241
3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole
CID 126094737
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 42734324

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole (CID 126114630) is 3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole is Clc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is ZTULHJDYZXMWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3N3S/c23-17-8-10-19(11-9-17)28-21(12-15-4-2-1-3-5-15)26-27-22(28)29-14-16-6-7-18(24)13-20(16)25/h1-11,13H,12,14H2.
What are the key properties of 3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole?
3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 460.82 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 126114630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).