Geometry & MOs

Info

ID:	131367
PubChem CID:	51197462
Reduced:	SN2O2C21H22 (1)
Stoich.:	AB2C2D21E22 (1)
Weight, g/mol:	371.078517
ΔH_f, kcal/mol:	-23.37
Dipole, Da:	3.85
IP(EA), eV:	-8.85(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-2-nitro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)CCC(=O)NCCSCC2=CC=CC=C2C#N

DOS

IR

Vibrations