Geometry & MOs

Info

ID:	54393
PubChem CID:	17137234
Reduced:	ClOS3N6H19C21 (1)
Stoich.:	ABC3D6E19F21 (1)
Weight, g/mol:	383.105211
ΔH_f, kcal/mol:	108.67
Dipole, Da:	2.08
IP(EA), eV:	-8.92(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide

Drug info:

PubChemData

Smile

CCC1=NN=C(N1C2=CC=CC=C2)SCC(=O)NC3=NN=C(S3)SCC4=CC=CC=C4Cl

DOS

IR

Vibrations