Geometry & MOs

Info

ID:	122107
PubChem CID:	50794784
Reduced:	SN3O5C25H31 (1)
Stoich.:	AB3C5D25E31 (1)
Weight, g/mol:	404.05964
ΔH_f, kcal/mol:	-186.61
Dipole, Da:	4.73
IP(EA), eV:	-8.43(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CCCCN1S(=O)(=O)C2=CC3=C(C=C2)N(C(=O)CC3)CC(=O)NC4=C(C=CC(=C4)C)OC

DOS

IR

Vibrations