Geometry & MOs

Info

ID:	301453
PubChem CID:	123080830
Reduced:	SCl2O2N4H24C26 (1)
Stoich.:	AB2C2D4E24F26 (1)
Weight, g/mol:	490.123025
ΔH_f, kcal/mol:	62.0
Dipole, Da:	1.55
IP(EA), eV:	-8.87(-1.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(Z)-[3-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethyl)-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate

Drug info:

PubChemData

Smile

CCOC1=C/C(=C/NN2C(=NN=C2SCC3=CC(=CC=C3)Cl)CCC4=CC=CC=C4)/C=C(C1=O)Cl

DOS

IR

Vibrations