Geometry & MOs

Info

ID:	86032
PubChem CID:	49881151
Reduced:	ClSO3N4C22H23 (1)
Stoich.:	ABC3D4E22F23 (1)
Weight, g/mol:	458.117939
ΔH_f, kcal/mol:	-46.26
Dipole, Da:	1.23
IP(EA), eV:	-8.91(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)Cl)NC(=O)C(C)SC2=NN=C(N2C)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations