Geometry & MOs

Info

ID:	86006
PubChem CID:	49880971
Reduced:	S2N4O5C24H26 (1)
Stoich.:	A2B4C5D24E26 (1)
Weight, g/mol:	548.188212
ΔH_f, kcal/mol:	-108.85
Dipole, Da:	3.41
IP(EA), eV:	-8.71(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N,N-dibenzyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1=C(SC(=C1C(=O)OC)NC(=O)C(C)SC2=NN=C(N2CC=C)C3COC4=CC=CC=C4O3)C

DOS

IR

Vibrations