Geometry & MOs

Info

ID:	244523
PubChem CID:	99360584
Reduced:	SN5O5H19C22 (1)
Stoich.:	AB5C5D19E22 (1)
Weight, g/mol:	413.05997
ΔH_f, kcal/mol:	-60.84
Dipole, Da:	4.45
IP(EA), eV:	-8.78(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone

Drug info:

PubChemData

Smile

COC1=CC=CC=C1NS(=O)(=O)C2=CC(=C(C=C2)O)NC(=O)C3=CC=C(C=C3)N4C=NN=C4

DOS

IR

Vibrations