Geometry & MOs

Info

ID:	312979
PubChem CID:	126610597
Reduced:	SO4N5H15C16 (1)
Stoich.:	AB4C5D15E16 (1)
Weight, g/mol:	326.96771
ΔH_f, kcal/mol:	31.8
Dipole, Da:	1.66
IP(EA), eV:	-9.2(-1.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6Z)-4-bromo-6-[5-(2-oxopropylsulfanyl)-1,2-dihydro-1,2,4-triazol-3-ylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)C2=CC(=CC(=C2)[N+](=O)[O-])C3=NC(=NN3)SCC(=O)C

DOS

IR

Vibrations