Geometry & MOs

Info

ID:	71396
PubChem CID:	48414787
Reduced:	SN3O3C18H25 (1)
Stoich.:	AB3C3D18E25 (1)
Weight, g/mol:	283.14331
ΔH_f, kcal/mol:	-53.68
Dipole, Da:	4.05
IP(EA), eV:	-8.64(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2H-benzotriazol-5-yl-(4-but-3-ynylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N(CC(=O)N2CCN(CC2)CCC#C)S(=O)(=O)C

DOS

IR

Vibrations