Geometry & MOs

Info

ID:	122108
PubChem CID:	50794903
Reduced:	BrO2N6C16H17 (1)
Stoich.:	AB2C6D16E17 (1)
Weight, g/mol:	340.164774
ΔH_f, kcal/mol:	9.1
Dipole, Da:	4.69
IP(EA), eV:	-8.89(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3,5-dimethylphenyl)-3-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea

Drug info:

PubChemData

Smile

CCCC1=C(C(=O)N2C(=N1)N=CN2)NC(=O)NC3=CC(=C(C=C3)Br)C

DOS

IR

Vibrations