Geometry & MOs

Info

ID:	174869
PubChem CID:	75825177
Reduced:	FO2N5C21H21 (1)
Stoich.:	AB2C5D21E21 (1)
Weight, g/mol:	360.182435
ΔH_f, kcal/mol:	9.92
Dipole, Da:	4.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.945575
Charge, e:	1

Chem-info

IUPAC name:

5-methyl-7-(2-methylanilino)-2-(2-phenylethyl)-4H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium-3-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC2=NC3=NN(C(=O)[NH+]3C(=C2)C)CCOC4=CC=C(C=C4)F

DOS

IR

Vibrations