Geometry & MOs

Info

ID:	49464
PubChem CID:	11533058
Reduced:	O9H22C26 (1)
Stoich.:	A9B22C26 (1)
Weight, g/mol:	478.18279
ΔH_f, kcal/mol:	-251.6
Dipole, Da:	5.07
IP(EA), eV:	-8.56(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-methyl-N-[[4-[5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]methyl]carbamate

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)C(=O)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=CC=C4)O)OC

DOS

IR

Vibrations