Geometry & MOs

Info

ID:	54746
PubChem CID:	17389196
Reduced:	SN3H11C13 (1)
Stoich.:	AB3C11D13 (1)
Weight, g/mol:	259.168462
ΔH_f, kcal/mol:	134.4
Dipole, Da:	3.82
IP(EA), eV:	-8.03(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1-adamantyl)-3-(triazol-1-yl)propan-2-one

Drug info:

PubChemData

Smile

C1=CC2=C/C(=C\3/C=C/C(=C/NN)/S3)/N=C2C=C1

DOS

IR

Vibrations