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

C21H18BrN5OS — CID 22110666

IUPAC5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole
SMILESBrc1cccc(-c2noc(CSc3nnc(C4CC4)n3Cc3ccccc3)n2)c1
InChIInChI=1S/C21H18BrN5OS/c22-17-8-4-7-16(11-17)19-23-18(28-26-19)13-29-21-25-24-20(15-9-10-15)27(21)12-14-5-2-1-3-6-14/h1-8,11,15H,9-10,12-13H2
InChIKeyIQVGISVAWCIBKX-UHFFFAOYSA-N
MW468.38 g/mol
LogP5.31
Rot. Bonds7

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

5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole (PubChem CID 22110666) has the molecular formula C21H18BrN5OS and a molecular weight of 468.38 g/mol. Its IUPAC name is 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole
PubChem CID22110666
Molecular FormulaC21H18BrN5OS
Molecular Weight468.38 g/mol
Exact Mass467.04
IUPAC Name5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole
SMILESBrc1cccc(-c2noc(CSc3nnc(C4CC4)n3Cc3ccccc3)n2)c1
InChIInChI=1S/C21H18BrN5OS/c22-17-8-4-7-16(11-17)19-23-18(28-26-19)13-29-21-25-24-20(15-9-10-15)27(21)12-14-5-2-1-3-6-14/h1-8,11,15H,9-10,12-13H2
InChIKeyIQVGISVAWCIBKX-UHFFFAOYSA-N
XLogP5.31
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 17445186
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32627243
3-benzyl-5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38870953
3-(3-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 9465562
3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 46531202
4-[5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]morpholine
CID 38141198
4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 31716720
5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 33354404
5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 9027429
3-[(3-bromophenyl)methylsulfanyl]-5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19726693
3-(3-bromophenyl)-5-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 112795677
3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 40673791

Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole (CID 22110666) is 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole is Brc1cccc(-c2noc(CSc3nnc(C4CC4)n3Cc3ccccc3)n2)c1.
What is the InChIKey of 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole?
The InChIKey is IQVGISVAWCIBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5OS/c22-17-8-4-7-16(11-17)19-23-18(28-26-19)13-29-21-25-24-20(15-9-10-15)27(21)12-14-5-2-1-3-6-14/h1-8,11,15H,9-10,12-13H2.
What are the key properties of 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole?
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole has a molecular weight of 468.38 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 22110666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).