Geometry & MOs

Info

ID:	301688
PubChem CID:	123091695
Reduced:	ClFOSN4H26C27 (1)
Stoich.:	ABCDE4F26G27 (1)
Weight, g/mol:	448.136925
ΔH_f, kcal/mol:	41.75
Dipole, Da:	11.6
IP(EA), eV:	-8.8(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(Z)-[3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenol

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC(=CC=C3)F)CCC4=CC=CC=C4)Cl

DOS

IR

Vibrations