Geometry & MOs

Info

ID:	86188
PubChem CID:	49882479
Reduced:	ClFSO3N4H18C20 (1)
Stoich.:	ABCD3E4F18G20 (1)
Weight, g/mol:	444.128983
ΔH_f, kcal/mol:	-74.58
Dipole, Da:	2.22
IP(EA), eV:	-8.99(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)F)Cl)C3COC4=CC=CC=C4O3

DOS

IR

Vibrations