Geometry & MOs

Info

ID:	301764
PubChem CID:	123094726
Reduced:	ClSO2N5H16C18 (1)
Stoich.:	ABC2D5E16F18 (1)
Weight, g/mol:	533.07324
ΔH_f, kcal/mol:	112.45
Dipole, Da:	7.94
IP(EA), eV:	-9.06(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC=C(C=C2)Cl)SCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations