Geometry & MOs

Info

ID:	73860
PubChem CID:	48420796
Reduced:	ClO3N4H17C21 (1)
Stoich.:	AB3C4D17E21 (1)
Weight, g/mol:	405.055005
ΔH_f, kcal/mol:	2.44
Dipole, Da:	5.3
IP(EA), eV:	-9.53(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 3-methylsulfonylbenzoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=CO2)CC(=O)OC(CN3C=NC=N3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations