Geometry & MOs

Info

ID:	301546
PubChem CID:	123085214
Reduced:	ClFSO2N4H22C25 (1)
Stoich.:	ABCD2E4F22G25 (1)
Weight, g/mol:	466.103038
ΔH_f, kcal/mol:	31.34
Dipole, Da:	2.22
IP(EA), eV:	-8.82(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol

Drug info:

PubChemData

Smile

COC1=C/C(=C/NN2C(=NN=C2SCC3=C(C=CC=C3Cl)F)CCC4=CC=CC=C4)/C=CC1=O

DOS

IR

Vibrations