Geometry & MOs

Info

ID:	85965
PubChem CID:	49880687
Reduced:	SO3N4C28H28 (1)
Stoich.:	AB3C4D28E28 (1)
Weight, g/mol:	410.141262
ΔH_f, kcal/mol:	-13.85
Dipole, Da:	7.21
IP(EA), eV:	-8.8(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-methyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC(=CC(=C1)C)C)SC2=NN=C(N2C3=CC=CC=C3)C4COC5=CC=CC=C5O4

DOS

IR

Vibrations