Geometry & MOs

Info

ID:	68252
PubChem CID:	46508054
Reduced:	N5O5C21H21 (1)
Stoich.:	A5B5C21D21 (1)
Weight, g/mol:	368.094312
ΔH_f, kcal/mol:	-58.05
Dipole, Da:	9.16
IP(EA), eV:	-8.65(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1,3-benzodioxol-5-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)[N+](=O)[O-])NC(=O)COC(=O)C2CCN(CC2)C3=NC=C(C=C3)C#N

DOS

IR

Vibrations