Geometry & MOs

Info

ID:	40097
PubChem CID:	8143557
Reduced:	ClOSN4C18H23 (1)
Stoich.:	ABCD4E18F23 (1)
Weight, g/mol:	379.135935
ΔH_f, kcal/mol:	14.4
Dipole, Da:	1.28
IP(EA), eV:	-8.23(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CCN(C1)CN2C(=S)N(C(=N2)C3=CC=C(C=C3)Cl)C[C@@H]4CCCO4

DOS

IR

Vibrations