Geometry & MOs

Info

ID:	141031
PubChem CID:	52806155
Reduced:	FO2S2N3C15H18 (1)
Stoich.:	AB2C2D3E15F18 (1)
Weight, g/mol:	451.228006
ΔH_f, kcal/mol:	-60.6
Dipole, Da:	3.26
IP(EA), eV:	-9.0(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)CN(CC1=CC=C(C=C1)F)CC2=NN=C(S2)SC

DOS

IR

Vibrations