Geometry & MOs

Info

ID:	301747
PubChem CID:	123094338
Reduced:	SO2N5C20H21 (1)
Stoich.:	AB2C5D20E21 (1)
Weight, g/mol:	403.050588
ΔH_f, kcal/mol:	109.18
Dipole, Da:	9.65
IP(EA), eV:	-9.08(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)/C=N\N2C=NN=C2SCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations