Geometry & MOs

Info

ID:	250777
PubChem CID:	103098981
Reduced:	BrOH7C8N8 (1)
Stoich.:	ABC7D8E8 (1)
Weight, g/mol:	322.98403
ΔH_f, kcal/mol:	71.87
Dipole, Da:	1.47
IP(EA), eV:	-8.99(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-6-ethylsulfanylbenzonitrile

Drug info:

PubChemData

Smile

CC1=NC(=CC2=NNC(=O)N12)N3C(=NC(=N3)N)Br

DOS

IR

Vibrations