Geometry & MOs

Info

ID:	121325
PubChem CID:	50763760
Reduced:	ClSO3N5H18C24 (1)
Stoich.:	ABC3D5E18F24 (1)
Weight, g/mol:	485.152161
ΔH_f, kcal/mol:	7.85
Dipole, Da:	4.61
IP(EA), eV:	-9.02(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-2H-1,2,4-triazin-6-yl]phenyl]benzamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C3=NNC(=NC3=O)SCC(=O)NC4=CC=C(C=C4)Cl

DOS

IR

Vibrations