N-benzyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine

C12H8F3N5O2 — CID 71280848

IUPACN-benzyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine
SMILESFC(F)(F)c1nc(-c2nonc2NCc2ccccc2)no1
InChIInChI=1S/C12H8F3N5O2/c13-12(14,15)11-17-10(19-21-11)8-9(20-22-18-8)16-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,16,20)
InChIKeyWVXPYMGHPGVJKO-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.75
Rot. Bonds4

About N-benzyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine

N-benzyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine (PubChem CID 71280848) has the molecular formula C12H8F3N5O2 and a molecular weight of 311.22 g/mol. Its IUPAC name is N-benzyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound NameN-benzyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine
PubChem CID71280848
Molecular FormulaC12H8F3N5O2
Molecular Weight311.22 g/mol
Exact Mass311.06
IUPAC NameN-benzyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine
SMILESFC(F)(F)c1nc(-c2nonc2NCc2ccccc2)no1
InChIInChI=1S/C12H8F3N5O2/c13-12(14,15)11-17-10(19-21-11)8-9(20-22-18-8)16-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,16,20)
InChIKeyWVXPYMGHPGVJKO-UHFFFAOYSA-N
XLogP2.75
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine?
The IUPAC name of N-benzyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine (CID 71280848) is N-benzyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for N-benzyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine?
The canonical SMILES for N-benzyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine is FC(F)(F)c1nc(-c2nonc2NCc2ccccc2)no1.
What is the InChIKey of N-benzyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine?
The InChIKey is WVXPYMGHPGVJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5O2/c13-12(14,15)11-17-10(19-21-11)8-9(20-22-18-8)16-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,16,20).
What are the key properties of N-benzyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine?
N-benzyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine has a molecular weight of 311.22 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 71280848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).