Geometry & MOs

Info

ID:	86428
PubChem CID:	49885431
Reduced:	SO2N4H20C22 (1)
Stoich.:	AB2C4D20E22 (1)
Weight, g/mol:	478.203862
ΔH_f, kcal/mol:	68.78
Dipole, Da:	3.71
IP(EA), eV:	-8.83(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SCC4=CC=CC=C4C#N

DOS

IR

Vibrations