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

C20H18ClN5OS — CID 24577240

IUPAC2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
SMILESCCc1nnc(CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H18ClN5OS/c1-2-18-23-24-19(27-18)13-28-20-25-22-17(12-14-6-4-3-5-7-14)26(20)16-10-8-15(21)9-11-16/h3-11H,2,12-13H2,1H3
InChIKeyBVTAIHRAKVGUMY-UHFFFAOYSA-N
MW411.92 g/mol
LogP4.75
Rot. Bonds7

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

2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole (PubChem CID 24577240) has the molecular formula C20H18ClN5OS and a molecular weight of 411.92 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
PubChem CID24577240
Molecular FormulaC20H18ClN5OS
Molecular Weight411.92 g/mol
Exact Mass411.09
IUPAC Name2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
SMILESCCc1nnc(CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H18ClN5OS/c1-2-18-23-24-19(27-18)13-28-20-25-22-17(12-14-6-4-3-5-7-14)26(20)16-10-8-15(21)9-11-16/h3-11H,2,12-13H2,1H3
InChIKeyBVTAIHRAKVGUMY-UHFFFAOYSA-N
XLogP4.75
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126114630
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-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 7207811
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 16513942
5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 18166667
3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 3135075
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-propyl-1,3,4-oxadiazole
CID 8707833
3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126112275
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
CID 37078179
3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 24521545
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 16513902

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole (CID 24577240) is 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole is CCc1nnc(CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole?
The InChIKey is BVTAIHRAKVGUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5OS/c1-2-18-23-24-19(27-18)13-28-20-25-22-17(12-14-6-4-3-5-7-14)26(20)16-10-8-15(21)9-11-16/h3-11H,2,12-13H2,1H3.
What are the key properties of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole?
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole has a molecular weight of 411.92 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole is sourced from PubChem (CID 24577240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).