Geometry & MOs

Info

ID:	62890
PubChem CID:	26737469
Reduced:	Cl2O2N5C19H22 (1)
Stoich.:	A2B2C5D19E22 (1)
Weight, g/mol:	462.261748
ΔH_f, kcal/mol:	5.74
Dipole, Da:	12.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.934686
Charge, e:	1

Chem-info

IUPAC name:

2-(2,4-dimethylphenyl)-5-methyl-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]triazole-4-carbohydrazide

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CCC(=O)NNC(=O)C2=CC(=NC(=C2)Cl)Cl)C3=CC=CC=C3

DOS

IR

Vibrations