Geometry & MOs

Info

ID:	86276
PubChem CID:	49883664
Reduced:	SO3N7C19H19 (1)
Stoich.:	AB3C7D19E19 (1)
Weight, g/mol:	412.120526
ΔH_f, kcal/mol:	29.13
Dipole, Da:	3.71
IP(EA), eV:	-8.85(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)propanamide

Drug info:

PubChemData

Smile

CC(C(=O)NC1=C(C=NN1C)C#N)SC2=NN=C(N2C)C3COC4=CC=CC=C4O3

DOS

IR

Vibrations