Geometry & MOs

Info

ID:	71686
PubChem CID:	48415204
Reduced:	OSN2C18H24 (1)
Stoich.:	ABC2D18E24 (1)
Weight, g/mol:	311.17461
ΔH_f, kcal/mol:	15.06
Dipole, Da:	4.51
IP(EA), eV:	-8.78(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(1-ethylbenzotriazol-5-yl)methanone

Drug info:

PubChemData

Smile

CC1CCC2=C(C1)C=C(S2)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations