Geometry & MOs

Info

ID:	344039
PubChem CID:	127267215
Reduced:	BrO2N3C13H14 (1)
Stoich.:	AB2C3D13E14 (1)
Weight, g/mol:	317.089973
ΔH_f, kcal/mol:	-45.98
Dipole, Da:	5.37
IP(EA), eV:	-9.48(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-fluoroethyl)-3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]urea

Drug info:

PubChemData

Smile

C1CN(CCC1O)C(=O)NC2=C(C=CC(=C2)C#N)Br

DOS

IR

Vibrations