Geometry & MOs

Info

ID:	322007
PubChem CID:	126668104
Reduced:	Cl2N2O4C25H32 (1)
Stoich.:	A2B2C4D25E32 (1)
Weight, g/mol:	431.220036
ΔH_f, kcal/mol:	-180.28
Dipole, Da:	4.06
IP(EA), eV:	-9.27(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)Cl)CN(C)C(CC2=CC=C(C=C2)Cl)C(=O)OC

DOS

IR

Vibrations