2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C17H10BrF3N4OS — CID 16559028

IUPAC2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCc2nnc(-c3ccc(Br)cc3)o2)n1
InChIInChI=1S/C17H10BrF3N4OS/c1-9-6-13(17(19,20)21)12(7-22)16(23-9)27-8-14-24-25-15(26-14)10-2-4-11(18)5-3-10/h2-6H,8H2,1H3
InChIKeyCAVRJVRNUBUPAY-UHFFFAOYSA-N
MW455.26 g/mol
LogP5.39
Rot. Bonds4

About 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 16559028) has the molecular formula C17H10BrF3N4OS and a molecular weight of 455.26 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID16559028
Molecular FormulaC17H10BrF3N4OS
Molecular Weight455.26 g/mol
Exact Mass453.97
IUPAC Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCc2nnc(-c3ccc(Br)cc3)o2)n1
InChIInChI=1S/C17H10BrF3N4OS/c1-9-6-13(17(19,20)21)12(7-22)16(23-9)27-8-14-24-25-15(26-14)10-2-4-11(18)5-3-10/h2-6H,8H2,1H3
InChIKeyCAVRJVRNUBUPAY-UHFFFAOYSA-N
XLogP5.39
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.26
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4547360
6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
CID 46517024
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 55510263
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78831004
6-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4582441
2-(2-bromoprop-2-enylsulfanyl)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 52727902
6-(4-bromophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4737312
6-methyl-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 112806512
2-bromo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 170598975
6-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 33301147
6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4096555
2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 16957372

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 16559028) is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)c(C#N)c(SCc2nnc(-c3ccc(Br)cc3)o2)n1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is CAVRJVRNUBUPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF3N4OS/c1-9-6-13(17(19,20)21)12(7-22)16(23-9)27-8-14-24-25-15(26-14)10-2-4-11(18)5-3-10/h2-6H,8H2,1H3.
What are the key properties of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 455.26 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 16559028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).