Geometry & MOs

Info

ID:	65440
PubChem CID:	29214984
Reduced:	OSN3C22H34 (1)
Stoich.:	ABC3D22E34 (1)
Weight, g/mol:	449.143408
ΔH_f, kcal/mol:	-15.83
Dipole, Da:	5.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.125809
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-amino-5-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide

Drug info:

PubChemData

Smile

C1C[C@H](CN(C1)C2CC[NH+](CC2)CC3=CC=CC=C3)C(=O)N4CCSCC4

DOS

IR

Vibrations