Geometry & MOs

Info

ID:	15015
PubChem CID:	427113
Reduced:	ON6C7H11 (1)
Stoich.:	AB6C7D11 (1)
Weight, g/mol:	195.099434
ΔH_f, kcal/mol:	37.75
Dipole, Da:	4.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763484
Charge, e:	1

Chem-info

IUPAC name:

4-(3-methyl-4,5-dihydrotriazol-3-ium-1-yl)-1H-imidazole-5-carboxamide

Drug info:

PubChemData

Smile

C[N+]1=NN(CC1)C2=C(NC=N2)C(=O)N

DOS

IR

Vibrations