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

C17H13F3N2OS — CID 158060427

IUPAC2-methylsulfanyl-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole
SMILESCSc1nnc(-c2ccccc2Cc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C17H13F3N2OS/c1-24-16-22-21-15(23-16)14-5-3-2-4-12(14)10-11-6-8-13(9-7-11)17(18,19)20/h2-9H,10H2,1H3
InChIKeyQRDXDGUAOIUHGF-UHFFFAOYSA-N
MW350.37 g/mol
LogP5.07
Rot. Bonds4

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

2-methylsulfanyl-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 158060427) has the molecular formula C17H13F3N2OS and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole
PubChem CID158060427
Molecular FormulaC17H13F3N2OS
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Name2-methylsulfanyl-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole
SMILESCSc1nnc(-c2ccccc2Cc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C17H13F3N2OS/c1-24-16-22-21-15(23-16)14-5-3-2-4-12(14)10-11-6-8-13(9-7-11)17(18,19)20/h2-9H,10H2,1H3
InChIKeyQRDXDGUAOIUHGF-UHFFFAOYSA-N
XLogP5.07
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.37
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2H-tetrazol-5-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole
CID 159208461
2-methyl-2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]propanoic acid
CID 157080042
2-bromo-1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethanol
CID 159941360
1-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]cyclopropane-1-carbonitrile
CID 162222037
2-(2-methylphenyl)-5-methylsulfanyl-1,3,4-oxadiazole
CID 19060529
5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
CID 157133438
2-hydroxypropanoic acid;N'-(2-hydroxypropanoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide;2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide;1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethanol
CID 159815312
5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2,3-dihydro-1H-tetrazole
CID 158213423
2-benzylsulfanyl-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 53495036
tert-butyl N-methyl-N-[[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamate;methane;N-methyl-1-[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methanamine
CID 157355698
1-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 18412167
2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol
CID 856412

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methylsulfanyl-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole (CID 158060427) is 2-methylsulfanyl-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methylsulfanyl-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole is CSc1nnc(-c2ccccc2Cc2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of 2-methylsulfanyl-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is QRDXDGUAOIUHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2OS/c1-24-16-22-21-15(23-16)14-5-3-2-4-12(14)10-11-6-8-13(9-7-11)17(18,19)20/h2-9H,10H2,1H3.
What are the key properties of 2-methylsulfanyl-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole?
2-methylsulfanyl-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 350.37 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 158060427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).