Geometry & MOs

Info

ID:	324422
PubChem CID:	126677649
Reduced:	NSO3C13H23 (1)
Stoich.:	ABC3D13E23 (1)
Weight, g/mol:	402.166746
ΔH_f, kcal/mol:	-156.04
Dipole, Da:	4.96
IP(EA), eV:	-9.13(0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-tert-butyl-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]aniline

Drug info:

PubChemData

Smile

CCCC[C@@H](C(=O)O)NC(=O)CC/C=C/CCS

DOS

IR

Vibrations