Geometry & MOs

Info

ID:	86307
PubChem CID:	49884014
Reduced:	ClSN2H14C16 (1)
Stoich.:	ABC2D14E16 (1)
Weight, g/mol:	316.099397
ΔH_f, kcal/mol:	116.01
Dipole, Da:	1.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750031
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-ethyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)/C=C/CSC2=NC3=CC=CC=C3N2.[Cl-]

DOS

IR

Vibrations