Geometry & MOs

Info

ID:	193076
PubChem CID:	78338568
Reduced:	Cl2N3O5H13C20 (1)
Stoich.:	A2B3C5D13E20 (1)
Weight, g/mol:	334.182733
ΔH_f, kcal/mol:	5.13
Dipole, Da:	6.76
IP(EA), eV:	-9.34(-2.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-cyclohexyl-N-methyl-2-[(2-phenyl-1,2,4-triazolidin-3-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

COCC1=C(C(=O)N=C(C1[N+](=O)[O-])C=CC2=CC=C(O2)C3=C(C=CC(=C3)Cl)Cl)C#N

DOS

IR

Vibrations