Geometry & MOs

Info

ID:	120938
PubChem CID:	50751155
Reduced:	ON4C22H22 (1)
Stoich.:	AB4C22D22 (1)
Weight, g/mol:	258.148061
ΔH_f, kcal/mol:	48.71
Dipole, Da:	2.31
IP(EA), eV:	-9.25(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-amino-3-(3,4-dimethylphenyl)-1,2,4-triazol-1-yl]-2-methylpropan-1-one

Drug info:

PubChemData

Smile

C1CCN(C1)CC(=O)NC2=NC(=CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations