Geometry & MOs

Info

ID:	301378
PubChem CID:	123080637
Reduced:	ClSO2N4C22H25 (1)
Stoich.:	ABC2D4E22F25 (1)
Weight, g/mol:	512.237661
ΔH_f, kcal/mol:	33.17
Dipole, Da:	7.54
IP(EA), eV:	-8.97(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,6-ditert-butyl-4-[[[3-butyl-5-[(3-chlorophenyl)methylsulfanyl]-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=C(C(=CC=C2)OC)OC)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations