Geometry & MOs

Info

ID:	166161
PubChem CID:	74643396
Reduced:	S2N5C16H16 (1)
Stoich.:	A2B5C16D16 (1)
Weight, g/mol:	338.096323
ΔH_f, kcal/mol:	88.87
Dipole, Da:	2.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.070014
Charge, e:	1

Chem-info

IUPAC name:

2-[(1-methyl-5-phenoxy-1,2,4-triazin-1-ium-3-yl)sulfanyl]-1-phenylethanone

Drug info:

PubChemData

Smile

CC1=C2C3=C(C(=NC(N3)SC)N)SC2=[NH+]C(=N1)C4=CC=CC=C4

DOS

IR

Vibrations