Geometry & MOs

Info

ID:	85964
PubChem CID:	49880684
Reduced:	SO4N5H23C26 (1)
Stoich.:	AB4C5D23E26 (1)
Weight, g/mol:	500.188212
ΔH_f, kcal/mol:	-29.65
Dipole, Da:	2.9
IP(EA), eV:	-8.51(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4COC5=CC=CC=C5O4

DOS

IR

Vibrations