Geometry & MOs

Info

ID:	301368
PubChem CID:	123080565
Reduced:	ClSO2N4C22H25 (1)
Stoich.:	ABC2D4E22F25 (1)
Weight, g/mol:	414.091725
ΔH_f, kcal/mol:	28.74
Dipole, Da:	9.39
IP(EA), eV:	-8.54(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(Z)-[3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=C(C(=CC=C2)OCC)OC)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations