Geometry & MOs

Info

ID:	301771
PubChem CID:	123094740
Reduced:	BrSO2N5H16C18 (1)
Stoich.:	ABC2D5E16F18 (1)
Weight, g/mol:	413.115775
ΔH_f, kcal/mol:	125.24
Dipole, Da:	8.82
IP(EA), eV:	-9.17(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E)-4-[[[3-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC=C(C=C2)Br)SCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations