5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C14H9F3N4OS — CID 18136131

IUPAC5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2noc(CSc3ncccn3)n2)c1
InChIInChI=1S/C14H9F3N4OS/c15-14(16,17)10-4-1-3-9(7-10)12-20-11(22-21-12)8-23-13-18-5-2-6-19-13/h1-7H,8H2
InChIKeyWZVOMMKINSNNEW-UHFFFAOYSA-N
MW338.31 g/mol
LogP3.84
Rot. Bonds4

About 5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 18136131) has the molecular formula C14H9F3N4OS and a molecular weight of 338.31 g/mol. Its IUPAC name is 5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID18136131
Molecular FormulaC14H9F3N4OS
Molecular Weight338.31 g/mol
Exact Mass338.04
IUPAC Name5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2noc(CSc3ncccn3)n2)c1
InChIInChI=1S/C14H9F3N4OS/c15-14(16,17)10-4-1-3-9(7-10)12-20-11(22-21-12)8-23-13-18-5-2-6-19-13/h1-7H,8H2
InChIKeyWZVOMMKINSNNEW-UHFFFAOYSA-N
XLogP3.84
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
CID 95921161
5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 30407889
5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 95918256
2-(3,5-dimethylphenyl)-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46691356
1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346960
3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 8512032
4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191685
5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 18283585
5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46691044
5-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46508366
5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 43038773
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-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 18136131) is 5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1cccc(-c2noc(CSc3ncccn3)n2)c1.
What is the InChIKey of 5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is WZVOMMKINSNNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4OS/c15-14(16,17)10-4-1-3-9(7-10)12-20-11(22-21-12)8-23-13-18-5-2-6-19-13/h1-7H,8H2.
What are the key properties of 5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 338.31 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 18136131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).