5-(5-chloro-2-fluorophenyl)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C13H8ClF4N5OS — CID 67070445

IUPAC5-(5-chloro-2-fluorophenyl)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCn1c(SCc2noc(-c3cc(Cl)ccc3F)n2)nnc1C(F)(F)F
InChIInChI=1S/C13H8ClF4N5OS/c1-23-11(13(16,17)18)20-21-12(23)25-5-9-19-10(24-22-9)7-4-6(14)2-3-8(7)15/h2-4H,5H2,1H3
InChIKeyWVHKNISLXRJFNH-UHFFFAOYSA-N
MW393.75 g/mol
LogP3.97
Rot. Bonds4

About 5-(5-chloro-2-fluorophenyl)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

5-(5-chloro-2-fluorophenyl)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 67070445) has the molecular formula C13H8ClF4N5OS and a molecular weight of 393.75 g/mol. Its IUPAC name is 5-(5-chloro-2-fluorophenyl)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(5-chloro-2-fluorophenyl)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID67070445
Molecular FormulaC13H8ClF4N5OS
Molecular Weight393.75 g/mol
Exact Mass393.01
IUPAC Name5-(5-chloro-2-fluorophenyl)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCn1c(SCc2noc(-c3cc(Cl)ccc3F)n2)nnc1C(F)(F)F
InChIInChI=1S/C13H8ClF4N5OS/c1-23-11(13(16,17)18)20-21-12(23)25-5-9-19-10(24-22-9)7-4-6(14)2-3-8(7)15/h2-4H,5H2,1H3
InChIKeyWVHKNISLXRJFNH-UHFFFAOYSA-N
XLogP3.97
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.75
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-fluorophenyl)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(5-chloro-2-fluorophenyl)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 67070445) is 5-(5-chloro-2-fluorophenyl)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(5-chloro-2-fluorophenyl)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(5-chloro-2-fluorophenyl)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is Cn1c(SCc2noc(-c3cc(Cl)ccc3F)n2)nnc1C(F)(F)F.
What is the InChIKey of 5-(5-chloro-2-fluorophenyl)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is WVHKNISLXRJFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4N5OS/c1-23-11(13(16,17)18)20-21-12(23)25-5-9-19-10(24-22-9)7-4-6(14)2-3-8(7)15/h2-4H,5H2,1H3.
What are the key properties of 5-(5-chloro-2-fluorophenyl)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
5-(5-chloro-2-fluorophenyl)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 393.75 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-fluorophenyl)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 67070445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).