Geometry & MOs

Info

ID:	312980
PubChem CID:	126610598
Reduced:	BrSO2N3H10C11 (1)
Stoich.:	ABC2D3E10F11 (1)
Weight, g/mol:	263.072848
ΔH_f, kcal/mol:	4.74
Dipole, Da:	6.64
IP(EA), eV:	-8.46(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)CSC1=N/C(=C/2\C=C(C=CC2=O)Br)/NN1

DOS

IR

Vibrations