Geometry & MOs

Info

ID:	301690
PubChem CID:	123091836
Reduced:	FOSN4C27H27 (1)
Stoich.:	ABCD4E27F27 (1)
Weight, g/mol:	488.05177
ΔH_f, kcal/mol:	51.73
Dipole, Da:	4.72
IP(EA), eV:	-8.76(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[4-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCCCOC1=CC=CC(=C1)/C=N\N2C(=NN=C2SCC3=CC(=CC=C3)F)CC4=CC=CC=C4

DOS

IR

Vibrations