Geometry & MOs

Info

ID:	86137
PubChem CID:	49882135
Reduced:	SCl2O3N4H20C22 (1)
Stoich.:	AB2C3D4E20F22 (1)
Weight, g/mol:	591.161011
ΔH_f, kcal/mol:	-15.79
Dipole, Da:	3.16
IP(EA), eV:	-9.03(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SCC(=O)NC4=C(C=CC=C4Cl)Cl

DOS

IR

Vibrations