5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C21H14ClF3N2O2S — CID 46329456

IUPAC5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(-c3ccc(CSCc4ccccc4Cl)o3)n2)cc1
InChIInChI=1S/C21H14ClF3N2O2S/c22-17-4-2-1-3-14(17)11-30-12-16-9-10-18(28-16)20-26-19(27-29-20)13-5-7-15(8-6-13)21(23,24)25/h1-10H,11-12H2
InChIKeyIAKIPFHTIUFNKJ-UHFFFAOYSA-N
MW450.87 g/mol
LogP7.10
Rot. Bonds6

About 5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 46329456) has the molecular formula C21H14ClF3N2O2S and a molecular weight of 450.87 g/mol. Its IUPAC name is 5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID46329456
Molecular FormulaC21H14ClF3N2O2S
Molecular Weight450.87 g/mol
Exact Mass450.04
IUPAC Name5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(-c3ccc(CSCc4ccccc4Cl)o3)n2)cc1
InChIInChI=1S/C21H14ClF3N2O2S/c22-17-4-2-1-3-14(17)11-30-12-16-9-10-18(28-16)20-26-19(27-29-20)13-5-7-15(8-6-13)21(23,24)25/h1-10H,11-12H2
InChIKeyIAKIPFHTIUFNKJ-UHFFFAOYSA-N
XLogP7.10
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.87
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 46329447
5-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 50786069
5-benzyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 23605175
5-(6-chloro-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 1472030
5-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 1362600
3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19614165
5-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 19324535
3-chloro-2-fluoro-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55552308
5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 95918256
3-(4-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077147
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2741597
2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 97057771

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 46329456) is 5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(-c2noc(-c3ccc(CSCc4ccccc4Cl)o3)n2)cc1.
What is the InChIKey of 5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is IAKIPFHTIUFNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2O2S/c22-17-4-2-1-3-14(17)11-30-12-16-9-10-18(28-16)20-26-19(27-29-20)13-5-7-15(8-6-13)21(23,24)25/h1-10H,11-12H2.
What are the key properties of 5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 450.87 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46329456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).