Geometry & MOs

Info

ID:	359891
PubChem CID:	127299935
Reduced:	BrOSN5C13H18 (1)
Stoich.:	ABCD5E13F18 (1)
Weight, g/mol:	364.10111
ΔH_f, kcal/mol:	48.78
Dipole, Da:	2.59
IP(EA), eV:	-9.02(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

Drug info:

PubChemData

Smile

CCOC1=NN=C(S1)CN2CCC(CC2)N3C=C(C=N3)Br

DOS

IR

Vibrations