Geometry & MOs

Info

ID:	168211
PubChem CID:	74937865
Reduced:	OSN5H16C21 (1)
Stoich.:	ABC5D16E21 (1)
Weight, g/mol:	357.9762
ΔH_f, kcal/mol:	166.21
Dipole, Da:	6.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.904499
Charge, e:	-1

Chem-info

IUPAC name:

4-[(3-bromophenyl)methylideneamino]-5-pyridin-3-yl-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COC2=CC=C(C=C2)C=NN3C(=NN=C3[S-])C4=CN=CC=C4

DOS

IR

Vibrations