Geometry & MOs

Info

ID:	86383
PubChem CID:	49884783
Reduced:	S2O3N5H21C23 (1)
Stoich.:	A2B3C5D21E23 (1)
Weight, g/mol:	397.146013
ΔH_f, kcal/mol:	21.62
Dipole, Da:	6.04
IP(EA), eV:	-9.02(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-3-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C)SCC(=O)NC4=NC(=CS4)C5=CC=CC=C5

DOS

IR

Vibrations