Geometry & MOs

Info

ID:	40850
PubChem CID:	8144837
Reduced:	O2N3C26H33 (1)
Stoich.:	A2B3C26D33 (1)
Weight, g/mol:	409.206208
ΔH_f, kcal/mol:	-60.52
Dipole, Da:	1.29
IP(EA), eV:	-8.9(0.04)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC(C)C[C@@]1(C(=O)N(C(=O)N1)CN2CCC(CC2)CC3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations