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

C24H17ClFN5OS — CID 2231199

IUPAC5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C24H17ClFN5OS/c25-18-8-6-17(7-9-18)23-27-22(32-30-23)15-33-24-29-28-21(14-16-4-2-1-3-5-16)31(24)20-12-10-19(26)11-13-20/h1-13H,14-15H2
InChIKeyILOMPUSPHRMHIA-UHFFFAOYSA-N
MW477.95 g/mol
LogP5.99
Rot. Bonds7

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

5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole (PubChem CID 2231199) has the molecular formula C24H17ClFN5OS and a molecular weight of 477.95 g/mol. Its IUPAC name is 5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
PubChem CID2231199
Molecular FormulaC24H17ClFN5OS
Molecular Weight477.95 g/mol
Exact Mass477.08
IUPAC Name5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C24H17ClFN5OS/c25-18-8-6-17(7-9-18)23-27-22(32-30-23)15-33-24-29-28-21(14-16-4-2-1-3-5-16)31(24)20-12-10-19(26)11-13-20/h1-13H,14-15H2
InChIKeyILOMPUSPHRMHIA-UHFFFAOYSA-N
XLogP5.99
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.95
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole (CID 2231199) is 5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole is Fc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3ccc(Cl)cc3)no2)cc1.
What is the InChIKey of 5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The InChIKey is ILOMPUSPHRMHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN5OS/c25-18-8-6-17(7-9-18)23-27-22(32-30-23)15-33-24-29-28-21(14-16-4-2-1-3-5-16)31(24)20-12-10-19(26)11-13-20/h1-13H,14-15H2.
What are the key properties of 5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole has a molecular weight of 477.95 g/mol, XLogP of 5.99, 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-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 2231199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).