Geometry & MOs

Info

ID:	135852
PubChem CID:	51949823
Reduced:	ClN2O3C21H21 (1)
Stoich.:	AB2C3D21E21 (1)
Weight, g/mol:	407.040321
ΔH_f, kcal/mol:	-104.25
Dipole, Da:	5.29
IP(EA), eV:	-9.24(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

4-[3-[2-(3-chlorophenoxy)ethylamino]-3-oxopropyl]-5-thiophen-2-yl-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)C(=O)N(C2=O)CCC(=O)N[C@H](C)CC3=CC=C(C=C3)Cl

DOS

IR

Vibrations