Geometry & MOs

Info

ID:	125992
PubChem CID:	50947493
Reduced:	SO2N5C22H31 (1)
Stoich.:	AB2C5D22E31 (1)
Weight, g/mol:	308.02727
ΔH_f, kcal/mol:	-54.53
Dipole, Da:	6.53
IP(EA), eV:	-8.45(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(4-bromoanilino)methyl]-2-prop-2-enyl-1H-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)S(=O)(=O)N2CCN(CC2)C3=NC(=NC(=C3)C)N4CCCC4)C

DOS

IR

Vibrations