Geometry & MOs

Info

ID:	141032
PubChem CID:	52806614
Reduced:	OSN6C24H31 (1)
Stoich.:	ABC6D24E31 (1)
Weight, g/mol:	450.220181
ΔH_f, kcal/mol:	62.71
Dipole, Da:	2.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752179
Charge, e:	0

Chem-info

IUPAC name:

3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=NNC(=S)N2CCC(=O)NC3=CC=CC(=C3)CN4CC[NH+](CC4)C

DOS

IR

Vibrations