Geometry & MOs

Info

ID:	85975
PubChem CID:	49880736
Reduced:	S2O3N5H19C25 (1)
Stoich.:	A2B3C5D19E25 (1)
Weight, g/mol:	500.188212
ΔH_f, kcal/mol:	49.93
Dipole, Da:	5.52
IP(EA), eV:	-8.9(-1.07)
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-(2,6-dimethylphenyl)butanamide

Drug info:

PubChemData

Smile

C1C(OC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCC(=O)NC5=NC6=CC=CC=C6S5

DOS

IR

Vibrations