Geometry & MOs

Info

ID:	218727
PubChem CID:	85089876
Reduced:	BrSO3N6H17C20 (1)
Stoich.:	ABC3D6E17F20 (1)
Weight, g/mol:	500.006411
ΔH_f, kcal/mol:	47.31
Dipole, Da:	4.31
IP(EA), eV:	-8.64(-1.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2,4-dichlorophenyl)-N-(3-diethoxyphosphinothioylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine

Drug info:

PubChemData

Smile

CC1=NC2=C(C=C(C=C2)Br)C(=O)N1NCC3=NN=C(S3)NC=C4C=CC(=O)C(=C4)OC

DOS

IR

Vibrations