Geometry & MOs

Info

ID:	40179
PubChem CID:	8143697
Reduced:	N3O4C22H26 (1)
Stoich.:	A3B4C22D26 (1)
Weight, g/mol:	363.141021
ΔH_f, kcal/mol:	-85.78
Dipole, Da:	3.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758620
Charge, e:	1

Chem-info

IUPAC name:

5-(2-chlorophenyl)-4-cyclopentyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)C[NH+]3CCCC3)C4=CC=C(C=C4)OC

DOS

IR

Vibrations