Geometry & MOs

Info

ID:	307834
PubChem CID:	125309715
Reduced:	BrClN2O3H20C28 (1)
Stoich.:	ABC2D3E20F28 (1)
Weight, g/mol:	268.96223
ΔH_f, kcal/mol:	-30.74
Dipole, Da:	2.34
IP(EA), eV:	-8.74(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-(2-bromophenyl)-4-methyl-3H-1,2,4-triazole-5-thione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=O)[C@H]3[C@H]4C=CC5=C(N4[C@@H]([C@H]3C2=O)C(=O)C6=CC=C(C=C6)Br)C=C(C=C5)Cl

DOS

IR

Vibrations