Geometry & MOs

Info

ID:	192357
PubChem CID:	78260466
Reduced:	FO2S2N6C23H26 (1)
Stoich.:	AB2C2D6E23F26 (1)
Weight, g/mol:	464.173191
ΔH_f, kcal/mol:	9.97
Dipole, Da:	8.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.846173
Charge, e:	1

Chem-info

IUPAC name:

1-[4-benzyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl-dimethylazanium

Drug info:

PubChemData

Smile

CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NN=C(N3C4=CC=C(C=C4)F)C(C)[NH+](C)C

DOS

IR

Vibrations