5-[(4-methylsulfonylphenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine

C12H12F3N3O3S — CID 167780728

IUPAC5-[(4-methylsulfonylphenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine
SMILESCS(=O)(=O)c1ccc(Cc2nnc(NCC(F)(F)F)o2)cc1
InChIInChI=1S/C12H12F3N3O3S/c1-22(19,20)9-4-2-8(3-5-9)6-10-17-18-11(21-10)16-7-12(13,14)15/h2-5H,6-7H2,1H3,(H,16,18)
InChIKeyQPIPZMRZEBCUHB-UHFFFAOYSA-N
MW335.31 g/mol
LogP2.04
Rot. Bonds5

About 5-[(4-methylsulfonylphenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine

5-[(4-methylsulfonylphenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 167780728) has the molecular formula C12H12F3N3O3S and a molecular weight of 335.31 g/mol. Its IUPAC name is 5-[(4-methylsulfonylphenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-methylsulfonylphenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine
PubChem CID167780728
Molecular FormulaC12H12F3N3O3S
Molecular Weight335.31 g/mol
Exact Mass335.06
IUPAC Name5-[(4-methylsulfonylphenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine
SMILESCS(=O)(=O)c1ccc(Cc2nnc(NCC(F)(F)F)o2)cc1
InChIInChI=1S/C12H12F3N3O3S/c1-22(19,20)9-4-2-8(3-5-9)6-10-17-18-11(21-10)16-7-12(13,14)15/h2-5H,6-7H2,1H3,(H,16,18)
InChIKeyQPIPZMRZEBCUHB-UHFFFAOYSA-N
XLogP2.04
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfonylphenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[(4-methylsulfonylphenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine (CID 167780728) is 5-[(4-methylsulfonylphenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[(4-methylsulfonylphenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[(4-methylsulfonylphenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine is CS(=O)(=O)c1ccc(Cc2nnc(NCC(F)(F)F)o2)cc1.
What is the InChIKey of 5-[(4-methylsulfonylphenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is QPIPZMRZEBCUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O3S/c1-22(19,20)9-4-2-8(3-5-9)6-10-17-18-11(21-10)16-7-12(13,14)15/h2-5H,6-7H2,1H3,(H,16,18).
What are the key properties of 5-[(4-methylsulfonylphenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine?
5-[(4-methylsulfonylphenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 335.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfonylphenyl)methyl]-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 167780728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).