Geometry & MOs

Info

ID:	174628
PubChem CID:	75796906
Reduced:	SN3O3C16H20 (1)
Stoich.:	AB3C3D16E20 (1)
Weight, g/mol:	471.07284
ΔH_f, kcal/mol:	-68.46
Dipole, Da:	13.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758556
Charge, e:	0

Chem-info

IUPAC name:

6-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

CC1(C(=O)NC2=CC=CC=C2S1)C(=O)NC(=O)C3CC[NH2+]CC3

DOS

IR

Vibrations