Geometry & MOs

Info

ID:	301691
PubChem CID:	123091984
Reduced:	BrSO3N4C21H21 (1)
Stoich.:	ABC3D4E21F21 (1)
Weight, g/mol:	453.98248
ΔH_f, kcal/mol:	3.06
Dipole, Da:	8.48
IP(EA), eV:	-8.83(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C=C1)/C=N\N2C=NN=C2SCC3=CC(=CC=C3)C(=O)OC)Br

DOS

IR

Vibrations