Geometry & MOs

Info

ID:	223530
PubChem CID:	85335186
Reduced:	OCl2N6H18C19 (1)
Stoich.:	AB2C6D18E19 (1)
Weight, g/mol:	413.055863
ΔH_f, kcal/mol:	49.69
Dipole, Da:	4.9
IP(EA), eV:	-9.12(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[2-[[2-(2,4-dichlorophenyl)quinazolin-4-yl]amino]ethylamino]-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

C1C(NNC1=O)NCCNC2=NC(=NC3=CC=CC=C32)C4=C(C=C(C=C4)Cl)Cl

DOS

IR

Vibrations