Geometry & MOs

Info

ID:	86285
PubChem CID:	49883836
Reduced:	SO2N3C21H21 (1)
Stoich.:	AB2C3D21E21 (1)
Weight, g/mol:	428.13184
ΔH_f, kcal/mol:	40.64
Dipole, Da:	4.53
IP(EA), eV:	-8.78(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C=CCN1C(=NN=C1SCCC2=CC=CC=C2)C3COC4=CC=CC=C4O3

DOS

IR

Vibrations