Geometry & MOs

Info

ID:	85968
PubChem CID:	49880709
Reduced:	ClSN4O4H21C25 (1)
Stoich.:	ABC4D4E21F25 (1)
Weight, g/mol:	529.178376
ΔH_f, kcal/mol:	-28.43
Dipole, Da:	3.31
IP(EA), eV:	-8.83(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4COC5=CC=CC=C5O4

DOS

IR

Vibrations