Geometry & MOs

Info

ID:	174632
PubChem CID:	75798493
Reduced:	O2N5C13H24 (1)
Stoich.:	A2B5C13D24 (1)
Weight, g/mol:	367.188249
ΔH_f, kcal/mol:	-60.18
Dipole, Da:	1.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758487
Charge, e:	1

Chem-info

IUPAC name:

2,4-di(propan-2-yl)-6-[3-(pyrazol-1-ylmethyl)phenyl]imino-1,2,4-triazin-2-ium-3,5-dione

Drug info:

PubChemData

Smile

CCN1CCN(CC1)C2C(=O)N(C(=O)[N+](=N2)CC)CC

DOS

IR

Vibrations