Geometry & MOs

Info

ID:	301375
PubChem CID:	123080619
Reduced:	ClSO3N4C22H25 (1)
Stoich.:	ABC3D4E22F25 (1)
Weight, g/mol:	492.03862
ΔH_f, kcal/mol:	4.74
Dipole, Da:	4.24
IP(EA), eV:	-8.71(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-(5-bromo-2-methoxyphenyl)-N-[3-butyl-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1NC=C2C=C(C(=O)C(=C2)OC)OC)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations