Geometry & MOs

Info

ID:	86277
PubChem CID:	49883665
Reduced:	SN4O4C20H20 (1)
Stoich.:	AB4C4D20E20 (1)
Weight, g/mol:	398.104876
ΔH_f, kcal/mol:	-67.76
Dipole, Da:	4.26
IP(EA), eV:	-8.83(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC(=CC=C1)O)SC2=NN=C(N2C)C3COC4=CC=CC=C4O3

DOS

IR

Vibrations