Geometry & MOs

Info

ID:	250786
PubChem CID:	103099045
Reduced:	BrSC5H5N6 (1)
Stoich.:	ABC5D5E6 (1)
Weight, g/mol:	283.01811
ΔH_f, kcal/mol:	98.99
Dipole, Da:	3.94
IP(EA), eV:	-9.14(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N,N-dimethylpyrimidin-2-amine

Drug info:

PubChemData

Smile

CC1=NN=C(S1)N2C(=NC(=N2)N)Br

DOS

IR

Vibrations