Geometry & MOs

Info

ID:	31507
PubChem CID:	855803
Reduced:	SCl2N4H10C14 (1)
Stoich.:	AB2C4D10E14 (1)
Weight, g/mol:	325.099731
ΔH_f, kcal/mol:	93.31
Dipole, Da:	4.89
IP(EA), eV:	-8.84(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-phenyl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)C2=NC(=NN2)SCC3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations