Geometry & MOs

Info

ID:	250775
PubChem CID:	103098978
Reduced:	BrSC6N6H7 (1)
Stoich.:	ABC6D6E7 (1)
Weight, g/mol:	313.99156
ΔH_f, kcal/mol:	90.03
Dipole, Da:	1.21
IP(EA), eV:	-9.22(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-amino-5-bromo-1,2,4-triazol-1-yl)quinoline-3-carbonitrile

Drug info:

PubChemData

Smile

CCC1=NSC(=N1)N2C(=NC(=N2)N)Br

DOS

IR

Vibrations