Geometry & MOs

Info

ID:	40725
PubChem CID:	8144592
Reduced:	BrOSN4C13H16 (1)
Stoich.:	ABCD4E13F16 (1)
Weight, g/mol:	354.01499
ΔH_f, kcal/mol:	50.95
Dipole, Da:	10.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.099408
Charge, e:	0

Chem-info

IUPAC name:

5-(2-bromophenyl)-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1COCC[NH+]1CN2C(=S)N=C(N2)C3=CC=CC=C3Br

DOS

IR

Vibrations