Geometry & MOs

Info

ID:	193328
PubChem CID:	78376302
Reduced:	BrON6H7C10 (1)
Stoich.:	ABC6D7E10 (1)
Weight, g/mol:	316.060567
ΔH_f, kcal/mol:	106.64
Dipole, Da:	5.52
IP(EA), eV:	-9.66(-1.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-methyl-3-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazinan-5-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=NC(=NC(=O)C2Br)N)N=[N+]=[N-]

DOS

IR

Vibrations