N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline

C12H12F3N3OS — CID 75371076

IUPACN-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline
SMILESCc1nnc(C(C)Nc2ccc(SC(F)(F)F)cc2)o1
InChIInChI=1S/C12H12F3N3OS/c1-7(11-18-17-8(2)19-11)16-9-3-5-10(6-4-9)20-12(13,14)15/h3-7,16H,1-2H3
InChIKeyZBKBDVIQGWYBBE-UHFFFAOYSA-N
MW303.31 g/mol
LogP4.16
Rot. Bonds4

About N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline

N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline (PubChem CID 75371076) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline
PubChem CID75371076
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC NameN-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline
SMILESCc1nnc(C(C)Nc2ccc(SC(F)(F)F)cc2)o1
InChIInChI=1S/C12H12F3N3OS/c1-7(11-18-17-8(2)19-11)16-9-3-5-10(6-4-9)20-12(13,14)15/h3-7,16H,1-2H3
InChIKeyZBKBDVIQGWYBBE-UHFFFAOYSA-N
XLogP4.16
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline (CID 75371076) is N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline is Cc1nnc(C(C)Nc2ccc(SC(F)(F)F)cc2)o1.
What is the InChIKey of N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is ZBKBDVIQGWYBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c1-7(11-18-17-8(2)19-11)16-9-3-5-10(6-4-9)20-12(13,14)15/h3-7,16H,1-2H3.
What are the key properties of N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline?
N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 303.31 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 75371076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).