Geometry & MOs

Info

ID:	301589
PubChem CID:	123087118
Reduced:	BrSO2N4C25H31 (1)
Stoich.:	ABC2D4E25F31 (1)
Weight, g/mol:	444.06195
ΔH_f, kcal/mol:	28.36
Dipole, Da:	8.98
IP(EA), eV:	-8.83(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[[3-[(4-bromophenyl)methylsulfanyl]-5-butyl-1,2,4-triazol-4-yl]amino]methylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC(=C(C=C2)OCCC)OCC)SCC3=CC=C(C=C3)Br

DOS

IR

Vibrations