Geometry & MOs

Info

ID:	370868
PubChem CID:	127341166
Reduced:	SO2N3C21H23 (1)
Stoich.:	AB2C3D21E23 (1)
Weight, g/mol:	311.17461
ΔH_f, kcal/mol:	-33.67
Dipole, Da:	3.27
IP(EA), eV:	-8.72(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpiperazin-2-one

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C(=C(S2)NC(=O)CCN3CCC4=C(C3)C=C(C=C4)O)C#N

DOS

IR

Vibrations