Geometry & MOs

Info

ID:	86149
PubChem CID:	49882180
Reduced:	SN3O4H19C20 (1)
Stoich.:	AB3C4D19E20 (1)
Weight, g/mol:	416.188212
ΔH_f, kcal/mol:	-61.94
Dipole, Da:	6.64
IP(EA), eV:	-8.95(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-ethyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C)SCC4=CC(=CC=C4)C(=O)O

DOS

IR

Vibrations