5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole

C26H22ClN5OS — CID 21230241

IUPAC5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3ccc(Cl)cc3)no2)cc1C
InChIInChI=1S/C26H22ClN5OS/c1-17-8-13-22(14-18(17)2)32-23(15-19-6-4-3-5-7-19)29-30-26(32)34-16-24-28-25(31-33-24)20-9-11-21(27)12-10-20/h3-14H,15-16H2,1-2H3
InChIKeyZASHRUWFWFWKFX-UHFFFAOYSA-N
MW488.02 g/mol
LogP6.47
Rot. Bonds7

About 5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole

5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole (PubChem CID 21230241) has the molecular formula C26H22ClN5OS and a molecular weight of 488.02 g/mol. Its IUPAC name is 5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
PubChem CID21230241
Molecular FormulaC26H22ClN5OS
Molecular Weight488.02 g/mol
Exact Mass487.12
IUPAC Name5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3ccc(Cl)cc3)no2)cc1C
InChIInChI=1S/C26H22ClN5OS/c1-17-8-13-22(14-18(17)2)32-23(15-19-6-4-3-5-7-19)29-30-26(32)34-16-24-28-25(31-33-24)20-9-11-21(27)12-10-20/h3-14H,15-16H2,1-2H3
InChIKeyZASHRUWFWFWKFX-UHFFFAOYSA-N
XLogP6.47
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.02
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 18166667
3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole
CID 126094737
3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 53277856
5-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 23605374
5-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 4555507
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
CID 24577240
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 16513901
3-(4-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 3630527
3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 7207811
3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126114630
5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 4214348
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 8522837

Frequently Asked Questions

What is the IUPAC name of 5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole (CID 21230241) is 5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole is Cc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3ccc(Cl)cc3)no2)cc1C.
What is the InChIKey of 5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The InChIKey is ZASHRUWFWFWKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5OS/c1-17-8-13-22(14-18(17)2)32-23(15-19-6-4-3-5-7-19)29-30-26(32)34-16-24-28-25(31-33-24)20-9-11-21(27)12-10-20/h3-14H,15-16H2,1-2H3.
What are the key properties of 5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole has a molecular weight of 488.02 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 21230241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).