Geometry & MOs

Info

ID:	301270
PubChem CID:	123071390
Reduced:	FSO3N5C26H32 (1)
Stoich.:	ABC3D5E26F32 (1)
Weight, g/mol:	386.121275
ΔH_f, kcal/mol:	-59.71
Dipole, Da:	7.61
IP(EA), eV:	-8.75(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC(=C(C=C2)OCC(=O)N(CC)CC)OCC)SCC3=CC=C(C=C3)F

DOS

IR

Vibrations