Geometry & MOs

Info

ID:	247849
PubChem CID:	103077085
Reduced:	ClS2N5H6C9 (1)
Stoich.:	AB2C5D6E9 (1)
Weight, g/mol:	309.019957
ΔH_f, kcal/mol:	132.82
Dipole, Da:	6.45
IP(EA), eV:	-9.36(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-amino-2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1H-pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=C(N2C(=NC=N2)N=C1Cl)SC3=NC=CS3

DOS

IR

Vibrations