Geometry & MOs

Info

ID:	40217
PubChem CID:	8143765
Reduced:	Cl2N2O2H12C13 (1)
Stoich.:	A2B2C2D12E13 (1)
Weight, g/mol:	301.148693
ΔH_f, kcal/mol:	-59.68
Dipole, Da:	1.44
IP(EA), eV:	-9.26(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-cyclopropyl-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CCN(C1)CN2C(=O)C3=CC(=C(C=C3C2=O)Cl)Cl

DOS

IR

Vibrations