Geometry & MOs

Info

ID:	192372
PubChem CID:	78262505
Reduced:	SO2N5C22H33 (1)
Stoich.:	AB2C5D22E33 (1)
Weight, g/mol:	394.0196
ΔH_f, kcal/mol:	-60.33
Dipole, Da:	8.87
IP(EA), eV:	-8.65(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-bromoanilino)-6-[(2-chlorophenyl)methyl]-1,2,4-triazinan-5-one

Drug info:

PubChemData

Smile

CCC1CCCCN1C(=O)CSC2NC3C(CNN3C4=CC(=C(C=C4)C)C)C(=O)N2

DOS

IR

Vibrations