Geometry & MOs

Info

ID:	86287
PubChem CID:	49883842
Reduced:	S2O3N5H21C22 (1)
Stoich.:	A2B3C5D21E22 (1)
Weight, g/mol:	395.130363
ΔH_f, kcal/mol:	-1.09
Dipole, Da:	4.71
IP(EA), eV:	-8.99(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N=C(S2)NC(=O)C(C)SC3=NN=C(N3C)C4COC5=CC=CC=C5O4

DOS

IR

Vibrations