Geometry & MOs

Info

ID:	270581
PubChem CID:	103637172
Reduced:	O3N4C13H16 (1)
Stoich.:	A3B4C13D16 (1)
Weight, g/mol:	261.122575
ΔH_f, kcal/mol:	-40.67
Dipole, Da:	7.11
IP(EA), eV:	-8.75(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-nitrophenyl)methanamine

Drug info:

PubChemData

Smile

CCN1C=NN=C1CNCC2=CC3=C(C=C2O)OCO3

DOS

IR

Vibrations