Geometry & MOs

Info

ID:	1441
PubChem CID:	4449
Reduced:	ClO2N5C25H32 (1)
Stoich.:	AB2C5D25E32 (1)
Weight, g/mol:	469.224453
ΔH_f, kcal/mol:	-20.05
Dipole, Da:	2.7
IP(EA), eV:	-8.41(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations