Geometry & MOs

Info

ID:	156421
PubChem CID:	56370530
Reduced:	ClSO3N5C20H20 (1)
Stoich.:	ABC3D5E20F20 (1)
Weight, g/mol:	412.204531
ΔH_f, kcal/mol:	29.88
Dipole, Da:	3.07
IP(EA), eV:	-9.56(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(5-tert-butyl-2-phenylpyrazol-3-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC(C)C1=NN=C(N1C)SC(C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)Cl)[N+](=O)[O-]

DOS

IR

Vibrations