Geometry & MOs

Info

ID:	167211
PubChem CID:	74793300
Reduced:	SN3O4C26H27 (1)
Stoich.:	AB3C4D26E27 (1)
Weight, g/mol:	459.16215
ΔH_f, kcal/mol:	-70.05
Dipole, Da:	6.46
IP(EA), eV:	-8.69(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[4-(3-chlorophenyl)-5-(3-hydroxypropylsulfanyl)-1,2,4-triazol-3-yl]methyl-[3-(2-methoxyphenyl)prop-2-enyl]-methylazanium

Drug info:

PubChemData

Smile

CC1=NC=C2CN(CCC2=C1CNC(=O)C=CC3=CC=CS3)C(=O)COC4=CC=C(C=C4)OC

DOS

IR

Vibrations