Geometry & MOs

Info

ID:	214195
PubChem CID:	84970654
Reduced:	O3N6C18H23 (1)
Stoich.:	A3B6C18D23 (1)
Weight, g/mol:	411.139248
ΔH_f, kcal/mol:	-31.84
Dipole, Da:	6.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761928
Charge, e:	1

Chem-info

IUPAC name:

methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[[2,4,5-trioxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]azanium

Drug info:

PubChemData

Smile

CCCN1C(=O)C(=O)N(C1=O)C[NH+](C)C(C)C2=CC=C(C=C2)N3C=NC=N3

DOS

IR

Vibrations