Geometry & MOs

Info

ID:	134576
PubChem CID:	51715627
Reduced:	BrSN3O3C15H19 (1)
Stoich.:	ABC3D3E15F19 (1)
Weight, g/mol:	437.142265
ΔH_f, kcal/mol:	-47.55
Dipole, Da:	4.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.976806
Charge, e:	0

Chem-info

IUPAC name:

4-[(Z)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione

Drug info:

PubChemData

Smile

C[NH+](C)[C@H](CNC(=O)CNC(=O)C1=CC=C(O1)Br)C2=CC=CS2

DOS

IR

Vibrations