Geometry & MOs

Info

ID:	86384
PubChem CID:	49884784
Reduced:	SN3O3C21H23 (1)
Stoich.:	AB3C3D21E23 (1)
Weight, g/mol:	388.156912
ΔH_f, kcal/mol:	-28.62
Dipole, Da:	4.03
IP(EA), eV:	-8.8(-0.16)
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]-1-piperidin-1-ylethanone

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C)SCCOC4=CC=CC(=C4)C

DOS

IR

Vibrations