Geometry & MOs

Info

ID:	319012
PubChem CID:	126654120
Reduced:	SN2O2C24H26 (1)
Stoich.:	AB2C2D24E26 (1)
Weight, g/mol:	511.110353
ΔH_f, kcal/mol:	5.18
Dipole, Da:	3.07
IP(EA), eV:	-8.34(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-nitrophenyl) N-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamate

Drug info:

PubChemData

Smile

C1COCCN1CCCC2=CC3=C(C=C2)OC(=CC3)C4=CC5=C(CC=N4)C=CS5

DOS

IR

Vibrations