Geometry & MOs

Info

ID:	193997
PubChem CID:	78465201
Reduced:	FS2N4C20H24 (1)
Stoich.:	AB2C4D20E24 (1)
Weight, g/mol:	415.228006
ΔH_f, kcal/mol:	66.43
Dipole, Da:	4.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.832616
Charge, e:	1

Chem-info

IUPAC name:

1-[4-butyl-5-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl-dimethylazanium

Drug info:

PubChemData

Smile

CC(C1=NN=C(N1C2=CC=C(C=C2)F)SCC3=CC=C(C=C3)SC)[NH+](C)C

DOS

IR

Vibrations