Geometry & MOs

Info

ID:	301416
PubChem CID:	123080722
Reduced:	ClOSN4C24H29 (1)
Stoich.:	ABCD4E24F29 (1)
Weight, g/mol:	464.084052
ΔH_f, kcal/mol:	45.73
Dipole, Da:	6.32
IP(EA), eV:	-8.76(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(Z)-[3-butyl-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-chloro-6-methoxyphenol

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC=C(C=C2)OCC(C)C)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations