Geometry & MOs

Info

ID:	250807
PubChem CID:	103099209
Reduced:	BrO2N6C11H13 (1)
Stoich.:	AB2C6D11E13 (1)
Weight, g/mol:	341.02359
ΔH_f, kcal/mol:	75.91
Dipole, Da:	11.42
IP(EA), eV:	-9.07(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-ethyl-6-methylpyrimidin-4-amine

Drug info:

PubChemData

Smile

CCCNC1=NC=C(C=C1)CN2C(=NC(=N2)[N+](=O)[O-])Br

DOS

IR

Vibrations