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

C25H20ClN5OS — CID 38870928

IUPAC3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESClc1ccc(-c2nnc(SCc3nc(Cc4ccccc4)no3)n2Cc2ccccc2)cc1
InChIInChI=1S/C25H20ClN5OS/c26-21-13-11-20(12-14-21)24-28-29-25(31(24)16-19-9-5-2-6-10-19)33-17-23-27-22(30-32-23)15-18-7-3-1-4-8-18/h1-14H,15-17H2
InChIKeyCDQOHZUGCXCMBF-UHFFFAOYSA-N
MW473.99 g/mol
LogP5.91
Rot. Bonds8

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

3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 38870928) has the molecular formula C25H20ClN5OS and a molecular weight of 473.99 g/mol. Its IUPAC name is 3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID38870928
Molecular FormulaC25H20ClN5OS
Molecular Weight473.99 g/mol
Exact Mass473.11
IUPAC Name3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESClc1ccc(-c2nnc(SCc3nc(Cc4ccccc4)no3)n2Cc2ccccc2)cc1
InChIInChI=1S/C25H20ClN5OS/c26-21-13-11-20(12-14-21)24-28-29-25(31(24)16-19-9-5-2-6-10-19)33-17-23-27-22(30-32-23)15-18-7-3-1-4-8-18/h1-14H,15-17H2
InChIKeyCDQOHZUGCXCMBF-UHFFFAOYSA-N
XLogP5.91
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-benzyl-5-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 38865760
3-benzyl-5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38870953
3-benzyl-5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 43075253
3-benzyl-5-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 38866660
5-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-1,2,4-oxadiazole
CID 86919708
5-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 46481864
3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 35101653
3-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 43031687
5-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 5303871
5-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 18147214
3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-butyl-1,2,4-oxadiazole
CID 55996746
5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 21230241

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 38870928) is 3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is Clc1ccc(-c2nnc(SCc3nc(Cc4ccccc4)no3)n2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is CDQOHZUGCXCMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5OS/c26-21-13-11-20(12-14-21)24-28-29-25(31(24)16-19-9-5-2-6-10-19)33-17-23-27-22(30-32-23)15-18-7-3-1-4-8-18/h1-14H,15-17H2.
What are the key properties of 3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 473.99 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 38870928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).