Geometry & MOs

Info

ID:	136969
PubChem CID:	52132585
Reduced:	ON4C12H12 (2)
Stoich.:	AB4C12D12 (2)
Weight, g/mol:	345.137179
ΔH_f, kcal/mol:	100.64
Dipole, Da:	6.01
IP(EA), eV:	-8.83(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[5-(2,5-dimethylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-ethyl-1H-pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CN(CCN1CC2=CC=CC=C2)C3=NC(=C(C(=N3)NC4=CC=CC5=C4N=CC=C5)[N+](=O)[O-])N

DOS

IR

Vibrations