Geometry & MOs

Info

ID:	73824
PubChem CID:	48420584
Reduced:	SN2O3H18C20 (1)
Stoich.:	AB2C3D18E20 (1)
Weight, g/mol:	416.130697
ΔH_f, kcal/mol:	-41.11
Dipole, Da:	3.35
IP(EA), eV:	-9.55(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[phenyl(pyridin-4-yl)methyl] 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

Drug info:

PubChemData

Smile

CC(C(=O)OC(C1=CC=CC=C1)C2=CC=NC=C2)NC(=O)C3=CC=CS3

DOS

IR

Vibrations