Geometry & MOs

Info

ID:	40250
PubChem CID:	8143812
Reduced:	BrSN4C13H16 (1)
Stoich.:	ABC4D13E16 (1)
Weight, g/mol:	338.02008
ΔH_f, kcal/mol:	83.86
Dipole, Da:	12.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.095697
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC[NH+](C1)CN2C(=S)N=C(N2)C3=CC=CC=C3Br

DOS

IR

Vibrations