Geometry & MOs

Info

ID:	128944
PubChem CID:	51063998
Reduced:	BrSN2H5C6 (1)
Stoich.:	ABC2D5E6 (1)
Weight, g/mol:	242.091609
ΔH_f, kcal/mol:	50.63
Dipole, Da:	3.14
IP(EA), eV:	-8.92(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-aminophenyl)methyl]-2H-triazolo[4,5-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

C1=CC(=NC=C1Br)C(=S)N

DOS

IR

Vibrations