Geometry & MOs

Info

ID:	320226
PubChem CID:	126658804
Reduced:	ON2S3H10C20 (1)
Stoich.:	AB2C3D10E20 (1)
Weight, g/mol:	337.106256
ΔH_f, kcal/mol:	117.55
Dipole, Da:	0.74
IP(EA), eV:	-8.81(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxol-5-yl]-1H-1,2,4-triazole

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N=C(O2)C3=CC4=C(C=C3)N=C(S4)C5=CC6=C(S5)C=CS6

DOS

IR

Vibrations