Geometry & MOs

Info

ID:	167033
PubChem CID:	74769937
Reduced:	BrSO2N4H16C19 (1)
Stoich.:	ABC2D4E16F19 (1)
Weight, g/mol:	404.05964
ΔH_f, kcal/mol:	80.71
Dipole, Da:	2.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.105915
Charge, e:	0

Chem-info

IUPAC name:

8-(4-bromophenyl)-1-methyl-5-propyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NOC(=N2)CSCC3=CC(=O)[NH+]4C=C(C=CC4=N3)Br

DOS

IR

Vibrations