Geometry & MOs

Info

ID:	307274
PubChem CID:	125299321
Reduced:	ClN3O3H18C19 (1)
Stoich.:	AB3C3D18E19 (1)
Weight, g/mol:	333.02252
ΔH_f, kcal/mol:	-43.89
Dipole, Da:	9.13
IP(EA), eV:	-8.59(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-bromophenyl)methylamino]-5-methyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CC1=CC(=O)C(=C2CC(=NN2)C(=O)NC3=CC(=C(C=C3)OC)Cl)C(=C1)C

DOS

IR

Vibrations