Geometry & MOs

Info

ID:	141149
PubChem CID:	52827335
Reduced:	SO2N6C19H19 (1)
Stoich.:	AB2C6D19E19 (1)
Weight, g/mol:	374.120132
ΔH_f, kcal/mol:	71.23
Dipole, Da:	2.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.101261
Charge, e:	0

Chem-info

IUPAC name:

N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=NN1C2=CC=CC=C2[N-]S(=O)(=O)C3=CC4=C(N=C3)N(N=C4C)C)C

DOS

IR

Vibrations