5-[(3-fluorophenyl)methylsulfanylmethyl]-3-phenyl-1,2,4-oxadiazole

C16H13FN2OS — CID 78845533

IUPAC5-[(3-fluorophenyl)methylsulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
SMILESFc1cccc(CSCc2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C16H13FN2OS/c17-14-8-4-5-12(9-14)10-21-11-15-18-16(19-20-15)13-6-2-1-3-7-13/h1-9H,10-11H2
InChIKeyCANVPUUUDJMLAZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.31
Rot. Bonds5

About 5-[(3-fluorophenyl)methylsulfanylmethyl]-3-phenyl-1,2,4-oxadiazole

5-[(3-fluorophenyl)methylsulfanylmethyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 78845533) has the molecular formula C16H13FN2OS and a molecular weight of 300.36 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methylsulfanylmethyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methylsulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID78845533
Molecular FormulaC16H13FN2OS
Molecular Weight300.36 g/mol
Exact Mass300.07
IUPAC Name5-[(3-fluorophenyl)methylsulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
SMILESFc1cccc(CSCc2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C16H13FN2OS/c17-14-8-4-5-12(9-14)10-21-11-15-18-16(19-20-15)13-6-2-1-3-7-13/h1-9H,10-11H2
InChIKeyCANVPUUUDJMLAZ-UHFFFAOYSA-N
XLogP4.31
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 63345430
5-benzyl-3-phenyl-1,2,4-oxadiazole
CID 752274
3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propane-1,2-diol
CID 79681915
N,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine
CID 3046126
N-(4-ethylphenyl)-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetamide
CID 50759789
2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
CID 136741692
5-[(3-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole
CID 50769361
5-(2-benzylsulfanylethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 8798150
3-(3-fluorophenyl)-5-[(2S)-3,3,3-trifluoro-2-phenylpropyl]-1,2,4-oxadiazole
CID 99037879
3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43241511
3-(3-fluorophenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 139220637
6,7-dimethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]chromen-2-one
CID 78845564

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methylsulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(3-fluorophenyl)methylsulfanylmethyl]-3-phenyl-1,2,4-oxadiazole (CID 78845533) is 5-[(3-fluorophenyl)methylsulfanylmethyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3-fluorophenyl)methylsulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3-fluorophenyl)methylsulfanylmethyl]-3-phenyl-1,2,4-oxadiazole is Fc1cccc(CSCc2nc(-c3ccccc3)no2)c1.
What is the InChIKey of 5-[(3-fluorophenyl)methylsulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is CANVPUUUDJMLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2OS/c17-14-8-4-5-12(9-14)10-21-11-15-18-16(19-20-15)13-6-2-1-3-7-13/h1-9H,10-11H2.
What are the key properties of 5-[(3-fluorophenyl)methylsulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
5-[(3-fluorophenyl)methylsulfanylmethyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 300.36 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methylsulfanylmethyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 78845533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).