Geometry & MOs

Info

ID:	86048
PubChem CID:	49881324
Reduced:	SN4O4C23H26 (1)
Stoich.:	AB4C4D23E26 (1)
Weight, g/mol:	520.13359
ΔH_f, kcal/mol:	-77.23
Dipole, Da:	5.33
IP(EA), eV:	-8.52(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chloro-4-methylphenyl)-2-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)C)OC)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations