Geometry & MOs

Info

ID:	344515
PubChem CID:	127268099
Reduced:	O3N4C20H32 (1)
Stoich.:	A3B4C20D32 (1)
Weight, g/mol:	381.252861
ΔH_f, kcal/mol:	-96.14
Dipole, Da:	4.56
IP(EA), eV:	-8.91(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-cyclohexyl-1-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

C1CCC(CC1)CC(=O)N2CCN(CC2)CC3=NOC(=N3)C4CCOCC4

DOS

IR

Vibrations