Geometry & MOs

Info

ID:	133274
PubChem CID:	51502465
Reduced:	SO3N5C21H23 (1)
Stoich.:	AB3C5D21E23 (1)
Weight, g/mol:	366.027942
ΔH_f, kcal/mol:	-2.32
Dipole, Da:	6.24
IP(EA), eV:	-8.76(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

4-(5-chloro-2-methoxyphenyl)-5-[(3,5-difluorophenyl)methyl]-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C)C)C(=C2[C@H](N(C(=O)C2=O)CCC[N+]3=CNC=C3)C4=CC=CS4)[O-]

DOS

IR

Vibrations