Geometry & MOs

Info

ID:	438211
PubChem CID:	135227905
Reduced:	NOC7H15 (1)
Stoich.:	ABC7D15 (1)
Weight, g/mol:	432.171002
ΔH_f, kcal/mol:	-57.47
Dipole, Da:	1.54
IP(EA), eV:	-9.32(0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(3-ethyl-5-methyltriazol-4-yl)-N-[(3-fluoropyridin-2-yl)-phenylmethyl]-2-nitroaniline

Drug info:

PubChemData

Smile

CC(C)(C)NC(C=C)O

DOS

IR

Vibrations