Geometry & MOs

Info

ID:	121319
PubChem CID:	50763515
Reduced:	ClSO3N5H20C21 (1)
Stoich.:	ABC3D5E20F21 (1)
Weight, g/mol:	485.152161
ΔH_f, kcal/mol:	-52.06
Dipole, Da:	9.44
IP(EA), eV:	-8.59(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC(=O)C)C2=NNC(=NC2=O)SCC(=O)NC3=C(C=CC(=C3)Cl)C

DOS

IR

Vibrations