Geometry & MOs

Info

ID:	71394
PubChem CID:	48414782
Reduced:	O2N3C18H23 (1)
Stoich.:	A2B3C18D23 (1)
Weight, g/mol:	309.15896
ΔH_f, kcal/mol:	-23.03
Dipole, Da:	6.24
IP(EA), eV:	-8.9(0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(2-phenyltriazol-4-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(NC2=C1C(=O)CCC2)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations