Geometry & MOs

Info

ID:	128664
PubChem CID:	51053748
Reduced:	BrSN2O3H17C20 (1)
Stoich.:	ABC2D3E17F20 (1)
Weight, g/mol:	381.198717
ΔH_f, kcal/mol:	-51.23
Dipole, Da:	2.32
IP(EA), eV:	-8.72(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(azepan-1-ylmethyl)-6-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Drug info:

PubChemData

Smile

CN1C2=C(C(CC(=O)N2C3=CC=C(C=C3)Br)C4=CC(=CC=C4)OC)SC1=O

DOS

IR

Vibrations