Geometry & MOs

Info

ID:	86446
PubChem CID:	49885628
Reduced:	ClNO2C23H41 (1)
Stoich.:	ABC2D23E41 (1)
Weight, g/mol:	534.14924
ΔH_f, kcal/mol:	-105.88
Dipole, Da:	4.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.794965
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]butanamide

Drug info:

PubChemData

Smile

CCC(C)(C)C1=CC(=C(C=C1)OCC(CN(CC)CC)O)C(C)(C)CC.[Cl-]

DOS

IR

Vibrations