Geometry & MOs

Info

ID:	86128
PubChem CID:	49882093
Reduced:	ClSN3O4H20C21 (1)
Stoich.:	ABC3D4E20F21 (1)
Weight, g/mol:	520.13359
ΔH_f, kcal/mol:	-69.04
Dipole, Da:	5.95
IP(EA), eV:	-8.85(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chloro-4-methylphenyl)-2-[[5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C)SCC4=CC(=CC5=C4OCOC5)Cl

DOS

IR

Vibrations