Geometry & MOs

Info

ID:	301429
PubChem CID:	123080755
Reduced:	ClSN5C24H26 (1)
Stoich.:	ABC5D24E26 (1)
Weight, g/mol:	430.123025
ΔH_f, kcal/mol:	107.89
Dipole, Da:	6.02
IP(EA), eV:	-8.58(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=C(N(C3=CC=CC=C32)C)C)SCC4=CC(=CC=C4)Cl

DOS

IR

Vibrations