Geometry & MOs

Info

ID:	301577
PubChem CID:	123086622
Reduced:	BrOSCl2N4H17C19 (1)
Stoich.:	ABCD2E4F17G19 (1)
Weight, g/mol:	430.00991
ΔH_f, kcal/mol:	74.58
Dipole, Da:	9.27
IP(EA), eV:	-9.02(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(Z)-[3-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C=C1Cl)/C=N\N2C=NN=C2SCC3=CC=C(C=C3)Br)Cl

DOS

IR

Vibrations