Geometry & MOs

Info

ID:	71400
PubChem CID:	48414794
Reduced:	ON5C24H27 (1)
Stoich.:	AB5C24D27 (1)
Weight, g/mol:	351.20591
ΔH_f, kcal/mol:	93.21
Dipole, Da:	3.45
IP(EA), eV:	-8.94(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[2-(2,4-dimethylphenyl)-5-methyltriazol-4-yl]methanone

Drug info:

PubChemData

Smile

CC(C)N1C2=C(C=N1)C(=CC(=N2)C3=CC=CC=C3)C(=O)N4CCN(CC4)CCC#C

DOS

IR

Vibrations