Geometry & MOs

Info

ID:	23476
PubChem CID:	603903
Reduced:	BrSO2N3H10C12 (1)
Stoich.:	ABC2D3E10F12 (1)
Weight, g/mol:	338.96771
ΔH_f, kcal/mol:	6.07
Dipole, Da:	3.8
IP(EA), eV:	-9.7(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-methyl-2H-1,2,4-triazin-5-one

Drug info:

PubChemData

Smile

CC1=NNC(=NC1=O)SCC(=O)C2=CC=C(C=C2)Br

DOS

IR

Vibrations