Geometry & MOs

Info

ID:	223485
PubChem CID:	85335111
Reduced:	ClO2N4C19H31 (1)
Stoich.:	AB2C4D19E31 (1)
Weight, g/mol:	388.118129
ΔH_f, kcal/mol:	-99.27
Dipole, Da:	4.33
IP(EA), eV:	-8.5(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(3,4-dichlorophenyl)methylamino]-1-(4-hydroxybutyl)-3,3a,4,5,6,7a-hexahydro-2H-triazolo[4,5-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

CCCC(CC)CN1CCC(CC1)CNC(=O)C2C=C(C(=NC2=O)N)Cl

DOS

IR

Vibrations