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

C14H12F3N5OS — CID 30407889

IUPAC5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCCc1nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)n[nH]1
InChIInChI=1S/C14H12F3N5OS/c1-2-10-18-13(21-20-10)24-7-11-19-12(22-23-11)8-4-3-5-9(6-8)14(15,16)17/h3-6H,2,7H2,1H3,(H,18,20,21)
InChIKeyPPJYLCSOQNJBRW-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.73
Rot. Bonds5

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

5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 30407889) has the molecular formula C14H12F3N5OS and a molecular weight of 355.35 g/mol. Its IUPAC name is 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID30407889
Molecular FormulaC14H12F3N5OS
Molecular Weight355.35 g/mol
Exact Mass355.07
IUPAC Name5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCCc1nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)n[nH]1
InChIInChI=1S/C14H12F3N5OS/c1-2-10-18-13(21-20-10)24-7-11-19-12(22-23-11)8-4-3-5-9(6-8)14(15,16)17/h3-6H,2,7H2,1H3,(H,18,20,21)
InChIKeyPPJYLCSOQNJBRW-UHFFFAOYSA-N
XLogP3.73
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 18136131
5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 18283585
2-(3,5-dimethylphenyl)-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46691356
5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 95918256
2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
CID 95921161
3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 8010165
5-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46508366
5-(2-hydroxyethyl)-4-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135922205
1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346960
2-[[4-amino-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 55483409
5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46691044
N-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347519

Frequently Asked Questions

What is the IUPAC name of 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 30407889) is 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is CCc1nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)n[nH]1.
What is the InChIKey of 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is PPJYLCSOQNJBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5OS/c1-2-10-18-13(21-20-10)24-7-11-19-12(22-23-11)8-4-3-5-9(6-8)14(15,16)17/h3-6H,2,7H2,1H3,(H,18,20,21).
What are the key properties of 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 355.35 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 30407889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).