Geometry & MOs

Info

ID:	301444
PubChem CID:	123080802
Reduced:	ClSO2N4C27H27 (1)
Stoich.:	ABC2D4E27F27 (1)
Weight, g/mol:	520.169975
ΔH_f, kcal/mol:	60.3
Dipole, Da:	5.89
IP(EA), eV:	-8.76(-0.99)
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-(3,4-diethoxyphenyl)methanimine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations