Geometry & MOs

Info

ID:	156707
PubChem CID:	56371830
Reduced:	BrSO3N4C19H19 (1)
Stoich.:	ABC3D4E19F19 (1)
Weight, g/mol:	448.247441
ΔH_f, kcal/mol:	-18.43
Dipole, Da:	4.37
IP(EA), eV:	-9.57(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone

Drug info:

PubChemData

Smile

CC(C)(C(=O)NC1=NN(C=N1)CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)Br

DOS

IR

Vibrations