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

C13H14F3N3OS — CID 84589097

IUPACN-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
SMILESCC(C)c1nnc(CNc2ccc(SC(F)(F)F)cc2)o1
InChIInChI=1S/C13H14F3N3OS/c1-8(2)12-19-18-11(20-12)7-17-9-3-5-10(6-4-9)21-13(14,15)16/h3-6,8,17H,7H2,1-2H3
InChIKeyMUUONRRHEWFNDO-UHFFFAOYSA-N
MW317.34 g/mol
LogP4.42
Rot. Bonds5

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

N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline (PubChem CID 84589097) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
PubChem CID84589097
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC NameN-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
SMILESCC(C)c1nnc(CNc2ccc(SC(F)(F)F)cc2)o1
InChIInChI=1S/C13H14F3N3OS/c1-8(2)12-19-18-11(20-12)7-17-9-3-5-10(6-4-9)21-13(14,15)16/h3-6,8,17H,7H2,1-2H3
InChIKeyMUUONRRHEWFNDO-UHFFFAOYSA-N
XLogP4.42
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline (CID 84589097) is N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline is CC(C)c1nnc(CNc2ccc(SC(F)(F)F)cc2)o1.
What is the InChIKey of N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is MUUONRRHEWFNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-8(2)12-19-18-11(20-12)7-17-9-3-5-10(6-4-9)21-13(14,15)16/h3-6,8,17H,7H2,1-2H3.
What are the key properties of N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline?
N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 317.34 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 84589097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).