Geometry & MOs

Info

ID:	192360
PubChem CID:	78260469
Reduced:	SO2N6C19H25 (1)
Stoich.:	AB2C6D19E25 (1)
Weight, g/mol:	414.176385
ΔH_f, kcal/mol:	68.18
Dipole, Da:	4.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765201
Charge, e:	1

Chem-info

IUPAC name:

1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl-dimethylazanium

Drug info:

PubChemData

Smile

CC1=CC(=NO1)NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)C(C)[NH+](C)C

DOS

IR

Vibrations