Geometry & MOs

Info

ID:	301569
PubChem CID:	123086250
Reduced:	SCl3N4C22H23 (1)
Stoich.:	AB3C4D22E23 (1)
Weight, g/mol:	510.104788
ΔH_f, kcal/mol:	77.46
Dipole, Da:	4.43
IP(EA), eV:	-8.6(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,6-dichloro-4-[[[3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-phenylethyl)-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(=C2Cl)Cl)Cl)SCC3=C(C=CC(=C3)C)C

DOS

IR

Vibrations