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

C16H11F3N2OS — CID 135370356

IUPAC3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1nc(-c2ccc(CSc3ccccc3)cc2)no1
InChIInChI=1S/C16H11F3N2OS/c17-16(18,19)15-20-14(21-22-15)12-8-6-11(7-9-12)10-23-13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyGHSLQJDZEJOVFG-UHFFFAOYSA-N
MW336.34 g/mol
LogP5.05
Rot. Bonds4

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

3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 135370356) has the molecular formula C16H11F3N2OS and a molecular weight of 336.34 g/mol. Its IUPAC name is 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID135370356
Molecular FormulaC16H11F3N2OS
Molecular Weight336.34 g/mol
Exact Mass336.05
IUPAC Name3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1nc(-c2ccc(CSc3ccccc3)cc2)no1
InChIInChI=1S/C16H11F3N2OS/c17-16(18,19)15-20-14(21-22-15)12-8-6-11(7-9-12)10-23-13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyGHSLQJDZEJOVFG-UHFFFAOYSA-N
XLogP5.05
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.34
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-benzylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 175179860
N-(2-phenylsulfanylethyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 86777421
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135370360
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanimine
CID 160536624
N-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71550949
3-[2-[(3-fluorophenyl)sulfanylmethyl]imidazo[1,2-a]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 155708418
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 895252
1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol
CID 155192965
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
CID 137412256
3-phenylsulfanyl-1-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 90491597

Frequently Asked Questions

What is the IUPAC name of 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 135370356) is 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is FC(F)(F)c1nc(-c2ccc(CSc3ccccc3)cc2)no1.
What is the InChIKey of 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is GHSLQJDZEJOVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2OS/c17-16(18,19)15-20-14(21-22-15)12-8-6-11(7-9-12)10-23-13-4-2-1-3-5-13/h1-9H,10H2.
What are the key properties of 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 336.34 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 135370356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).