Geometry & MOs

Info

ID:	40239
PubChem CID:	8143792
Reduced:	OSN3C20H27 (1)
Stoich.:	ABC3D20E27 (1)
Weight, g/mol:	415.135935
ΔH_f, kcal/mol:	-47.6
Dipole, Da:	3.29
IP(EA), eV:	-8.53(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-benzyl-5-[(4-chlorophenoxy)methyl]-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CC[C@@H]2[C@H](C1)CCCN2CC3=NC4=C(C5=C(S4)CCCC5)C(=O)N3

DOS

IR

Vibrations