Geometry & MOs

Info

ID:	40049
PubChem CID:	8143487
Reduced:	SO2N5C22H23 (1)
Stoich.:	AB2C5D22E23 (1)
Weight, g/mol:	295.07842
ΔH_f, kcal/mol:	30.67
Dipole, Da:	3.93
IP(EA), eV:	-8.32(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OC)N2C(=O)C3=CC=CC=C3N4C2=NN(C4=S)CN5CCCC5

DOS

IR

Vibrations