Geometry & MOs

Info

ID:	86366
PubChem CID:	49884603
Reduced:	SO2N4H18C20 (1)
Stoich.:	AB2C4D18E20 (1)
Weight, g/mol:	466.203862
ΔH_f, kcal/mol:	52.23
Dipole, Da:	4.78
IP(EA), eV:	-8.95(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-methyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)butanamide

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C)SCC4=CC=CC=C4C#N

DOS

IR

Vibrations