Geometry & MOs

Info

ID:	86127
PubChem CID:	49882092
Reduced:	OSN2C9H12 (2)
Stoich.:	ABC2D9E12 (2)
Weight, g/mol:	445.086305
ΔH_f, kcal/mol:	-24.26
Dipole, Da:	3.96
IP(EA), eV:	-9.07(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-methyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SC(C)C(=O)N2CCOCC2)CSC3=CC=CC=C3

DOS

IR

Vibrations