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

C22H18F3N5OS — CID 32627243

IUPAC5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(CSc3nnc(C4CC4)n3Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H18F3N5OS/c23-22(24,25)17-10-8-15(9-11-17)19-26-18(31-29-19)13-32-21-28-27-20(16-6-7-16)30(21)12-14-4-2-1-3-5-14/h1-5,8-11,16H,6-7,12-13H2
InChIKeyXFMIWXAZRUNIDK-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.56
Rot. Bonds7

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

5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 32627243) has the molecular formula C22H18F3N5OS and a molecular weight of 457.48 g/mol. Its IUPAC name is 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID32627243
Molecular FormulaC22H18F3N5OS
Molecular Weight457.48 g/mol
Exact Mass457.12
IUPAC Name5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(CSc3nnc(C4CC4)n3Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H18F3N5OS/c23-22(24,25)17-10-8-15(9-11-17)19-26-18(31-29-19)13-32-21-28-27-20(16-6-7-16)30(21)12-14-4-2-1-3-5-14/h1-5,8-11,16H,6-7,12-13H2
InChIKeyXFMIWXAZRUNIDK-UHFFFAOYSA-N
XLogP5.56
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(3-bromophenyl)-1,2,4-oxadiazole
CID 22110666
3-benzyl-5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38870953
3-cyclohexyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 30764036
5-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46517084
5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32654652
5-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32617160
3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 46531202
5-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 30764698
5-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 74627392
4-benzyl-3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 46541275
5-benzyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 23605175

Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 32627243) is 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(-c2noc(CSc3nnc(C4CC4)n3Cc3ccccc3)n2)cc1.
What is the InChIKey of 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is XFMIWXAZRUNIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5OS/c23-22(24,25)17-10-8-15(9-11-17)19-26-18(31-29-19)13-32-21-28-27-20(16-6-7-16)30(21)12-14-4-2-1-3-5-14/h1-5,8-11,16H,6-7,12-13H2.
What are the key properties of 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 457.48 g/mol, XLogP of 5.56, 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-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 32627243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).