Geometry & MOs

Info

ID:	86278
PubChem CID:	49883718
Reduced:	SN4O4H18C19 (1)
Stoich.:	AB4C4D18E19 (1)
Weight, g/mol:	378.115047
ΔH_f, kcal/mol:	15.13
Dipole, Da:	5.59
IP(EA), eV:	-9.05(-1.61)
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]sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC2=CC=C(C=C2)[N+](=O)[O-])C3COC4=CC=CC=C4O3

DOS

IR

Vibrations