Geometry & MOs

Info

ID:	390263
PubChem CID:	134998120
Reduced:	ClN3O4C16H16 (1)
Stoich.:	AB3C4D16E16 (1)
Weight, g/mol:	264.150073
ΔH_f, kcal/mol:	76.96
Dipole, Da:	11.93
IP(EA), eV:	-10.19(-2.46)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3,5-dimethyl-4-(2-methylphenyl)-1-phenyl-1,2,4-triazol-4-ium

Drug info:

PubChemData

Smile

CC1=NN(C(=[N+]1C2=CC=CC=C2)C)C3=CC=CC=C3.[O-]Cl(=O)(=O)=O

DOS

IR

Vibrations