Geometry & MOs

Info

ID:	134437
PubChem CID:	51696049
Reduced:	SO3N4H11C15 (1)
Stoich.:	AB3C4D11E15 (1)
Weight, g/mol:	385.149836
ΔH_f, kcal/mol:	20.25
Dipole, Da:	3.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.781063
Charge, e:	-1

Chem-info

IUPAC name:

5-[(adamantane-1-carbonylamino)methyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

C1[C@H](N2C(=O)C3=C(N=C2S1)N(N=C3)C4=CC=CC=C4)CC(=O)[O-]

DOS

IR

Vibrations