Geometry & MOs

Info

ID:	86355
PubChem CID:	49884408
Reduced:	SO3N4C26H30 (1)
Stoich.:	AB3C4D26E30 (1)
Weight, g/mol:	478.203862
ΔH_f, kcal/mol:	-39.3
Dipole, Da:	2.58
IP(EA), eV:	-8.8(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,6-dimethylphenyl)-2-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC(=CC(=C1)C)C)SC2=NN=C(N2CC=C)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations