Geometry & MOs

Info

ID:	173587
PubChem CID:	75658132
Reduced:	O2N3C22H30 (1)
Stoich.:	A2B3C22D30 (1)
Weight, g/mol:	496.238236
ΔH_f, kcal/mol:	-14.84
Dipole, Da:	4.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754950
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide

Drug info:

PubChemData

Smile

CC(=C)COC1=CC=CC(=C1)C[NH+]2C3CCC2CC(C3)(C4=NC=CN4C)O

DOS

IR

Vibrations