Geometry & MOs

Info

ID:	286791
PubChem CID:	104222388
Reduced:	N3C7H8 (2)
Stoich.:	A3B7C8 (2)
Weight, g/mol:	254.127994
ΔH_f, kcal/mol:	126.56
Dipole, Da:	7.23
IP(EA), eV:	-9.32(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[2-(benzotriazol-1-yl)pyrimidin-5-yl]methyl]ethanamine

Drug info:

PubChemData

Smile

CCCNCC1=CN=C(N=C1)N2C3=CC=CC=C3N=N2

DOS

IR

Vibrations