Geometry & MOs

Info

ID:	135489
PubChem CID:	51879474
Reduced:	OSN5C29H31 (1)
Stoich.:	ABC5D29E31 (1)
Weight, g/mol:	475.228006
ΔH_f, kcal/mol:	76.72
Dipole, Da:	5.41
IP(EA), eV:	-9.03(-0.58)
Spin(S_z, S²):	None, None
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-cyanoethyl)-N-phenylacetamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC(C1=CC=CC=C1)C2=CC=CC=C2)SC3=NN=C(N3C4=CC=CC=C4)CN5CCCC5

DOS

IR

Vibrations