Geometry & MOs

Info

ID:	86437
PubChem CID:	49885500
Reduced:	SN3O3C24H27 (1)
Stoich.:	AB3C3D24E27 (1)
Weight, g/mol:	402.172562
ΔH_f, kcal/mol:	-22.74
Dipole, Da:	4.24
IP(EA), eV:	-8.77(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SCCOC4=CC(=CC(=C4)C)C

DOS

IR

Vibrations