5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C21H14ClF3N4OS2 — CID 95918256

IUPAC5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2noc(CSc3cc(SCc4ccccc4Cl)ncn3)n2)c1
InChIInChI=1S/C21H14ClF3N4OS2/c22-16-7-2-1-4-14(16)10-31-18-9-19(27-12-26-18)32-11-17-28-20(29-30-17)13-5-3-6-15(8-13)21(23,24)25/h1-9,12H,10-11H2
InChIKeyRNRYRSNVWOAWPE-UHFFFAOYSA-N
MW494.95 g/mol
LogP6.78
Rot. Bonds7

About 5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 95918256) has the molecular formula C21H14ClF3N4OS2 and a molecular weight of 494.95 g/mol. Its IUPAC name is 5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID95918256
Molecular FormulaC21H14ClF3N4OS2
Molecular Weight494.95 g/mol
Exact Mass494.02
IUPAC Name5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2noc(CSc3cc(SCc4ccccc4Cl)ncn3)n2)c1
InChIInChI=1S/C21H14ClF3N4OS2/c22-16-7-2-1-4-14(16)10-31-18-9-19(27-12-26-18)32-11-17-28-20(29-30-17)13-5-3-6-15(8-13)21(23,24)25/h1-9,12H,10-11H2
InChIKeyRNRYRSNVWOAWPE-UHFFFAOYSA-N
XLogP6.78
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.95
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 18136131
5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 43038773
5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 30407889
2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
CID 95921161
3-(2-chlorophenyl)-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]-1,2,4-oxadiazole
CID 60619386
5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46558716
2-(3,5-dimethylphenyl)-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46691356
5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 18283585
1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346960
5-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46508366
4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191685
5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46691044

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 95918256) is 5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1cccc(-c2noc(CSc3cc(SCc4ccccc4Cl)ncn3)n2)c1.
What is the InChIKey of 5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is RNRYRSNVWOAWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4OS2/c22-16-7-2-1-4-14(16)10-31-18-9-19(27-12-26-18)32-11-17-28-20(29-30-17)13-5-3-6-15(8-13)21(23,24)25/h1-9,12H,10-11H2.
What are the key properties of 5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 494.95 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95918256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).