Geometry & MOs

Info

ID:	301734
PubChem CID:	123093691
Reduced:	BrSO3N4C24H27 (1)
Stoich.:	ABC3D4E24F27 (1)
Weight, g/mol:	488.128504
ΔH_f, kcal/mol:	-16.21
Dipole, Da:	5.76
IP(EA), eV:	-8.75(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[4-[(Z)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-5-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=C(C=C2)OC(C)C)Br)SCC3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations