Geometry & MOs

Info

ID:	166846
PubChem CID:	74742665
Reduced:	ClN4O6C21H29 (1)
Stoich.:	AB4C6D21E29 (1)
Weight, g/mol:	455.165406
ΔH_f, kcal/mol:	-237.03
Dipole, Da:	4.5
IP(EA), eV:	-9.38(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

4-[(3-phenylmethoxyphenyl)methylideneamino]-5-(5-phenylpyrazolidin-3-yl)-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

CCCCN(C1C(N(C(=O)NC1=O)CCC)N)C(=O)COC(=O)COC2=CC(=CC=C2)Cl

DOS

IR

Vibrations