Geometry & MOs

Info

ID:	250808
PubChem CID:	103099216
Reduced:	BrO2N7C10H12 (1)
Stoich.:	AB2C7D10E12 (1)
Weight, g/mol:	331.96911
ΔH_f, kcal/mol:	64.85
Dipole, Da:	12.85
IP(EA), eV:	-9.25(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-ethyl-1,3-thiazol-2-amine

Drug info:

PubChemData

Smile

CCNC1=NC(=NC(=C1)C)CN2C(=NC(=N2)[N+](=O)[O-])Br

DOS

IR

Vibrations