Geometry & MOs

Info

ID:	62425
PubChem CID:	26719704
Reduced:	NO3H19C21 (1)
Stoich.:	AB3C19D21 (1)
Weight, g/mol:	444.138675
ΔH_f, kcal/mol:	-46.12
Dipole, Da:	3.06
IP(EA), eV:	-8.22(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-methoxyphenyl)propanamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2COC3=CC=CC=C3

DOS

IR

Vibrations