Geometry & MOs

Info

ID:	86291
PubChem CID:	49883916
Reduced:	ClS2N4O4H23C27 (1)
Stoich.:	AB2C4D4E23F27 (1)
Weight, g/mol:	472.123898
ΔH_f, kcal/mol:	-11.46
Dipole, Da:	12.2
IP(EA), eV:	-9.2(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide

Drug info:

PubChemData

Smile

C=CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3)CS(=O)(=O)C4=CC=CC=C4

DOS

IR

Vibrations