Geometry & MOs

Info

ID:	121327
PubChem CID:	50763762
Reduced:	SO3N5H23C26 (1)
Stoich.:	AB3C5D23E26 (1)
Weight, g/mol:	485.152161
ΔH_f, kcal/mol:	-2.91
Dipole, Da:	6.08
IP(EA), eV:	-8.87(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)NC(=O)CSC2=NC(=O)C(=NN2)C3=CC=CC=C3NC(=O)C4=CC=CC=C4

DOS

IR

Vibrations