Geometry & MOs

Info

ID:	250817
PubChem CID:	103099283
Reduced:	BrO4N6C9H9 (1)
Stoich.:	AB4C6D9E9 (1)
Weight, g/mol:	305.97861
ΔH_f, kcal/mol:	16.12
Dipole, Da:	6.8
IP(EA), eV:	-10.21(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]cyclobutyl]methanethiol

Drug info:

PubChemData

Smile

CC1=C(C=C(O1)CN2C(=NC(=N2)[N+](=O)[O-])Br)C(=O)NN

DOS

IR

Vibrations