Geometry & MOs

Info

ID:	40260
PubChem CID:	8143830
Reduced:	OSN4C15H21 (1)
Stoich.:	ABC4D15E21 (1)
Weight, g/mol:	401.120285
ΔH_f, kcal/mol:	53.51
Dipole, Da:	7.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755243
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)C[NH+]2CCCC2)C3=CC=CC=C3OC

DOS

IR

Vibrations