Geometry & MOs

Info

ID:	301440
PubChem CID:	123080787
Reduced:	ClSO2N4C27H27 (1)
Stoich.:	ABC2D4E27F27 (1)
Weight, g/mol:	462.12811
ΔH_f, kcal/mol:	59.73
Dipole, Da:	4.02
IP(EA), eV:	-8.47(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethyl)-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)/C=N\N2C(=NN=C2SCC3=CC(=CC=C3)Cl)CCC4=CC=CC=C4)OC

DOS

IR

Vibrations