Geometry & MOs

Info

ID:	18389
PubChem CID:	540143
Reduced:	O3N4H10C11 (1)
Stoich.:	A3B4C10D11 (1)
Weight, g/mol:	246.07529
ΔH_f, kcal/mol:	31.65
Dipole, Da:	2.33
IP(EA), eV:	-10.51(-2.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethanone

Drug info:

PubChemData

Smile

CC1=C(N=NN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)C

DOS

IR

Vibrations