Geometry & MOs

Info

ID:	32132
PubChem CID:	4266327
Reduced:	ClS2O4N5H20C25 (1)
Stoich.:	AB2C4D5E20F25 (1)
Weight, g/mol:	425.076489
ΔH_f, kcal/mol:	31.41
Dipole, Da:	5.52
IP(EA), eV:	-9.28(-1.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole

Drug info:

PubChemData

Smile

CC1(CC2=C(CO1)SC3=C2C(=O)N(C4=NN=C(N34)SCC5=CC=C(C=C5)[N+](=O)[O-])C6=CC(=CC=C6)Cl)C

DOS

IR

Vibrations