Geometry & MOs

Info

ID:	398298
PubChem CID:	135032700
Reduced:	N4O5H22C25 (1)
Stoich.:	A4B5C22D25 (1)
Weight, g/mol:	457.200156
ΔH_f, kcal/mol:	22.2
Dipole, Da:	8.16
IP(EA), eV:	-8.48(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(3,4-dimethoxyphenyl)triazol-2-yl]-1-(4-methoxyphenyl)-3-(2-methylphenyl)propan-1-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)C2=NN(N=C2)C(CC(=O)C3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations