Geometry & MOs

Info

ID:	126472
PubChem CID:	50966285
Reduced:	OSN3C16H21 (1)
Stoich.:	ABC3D16E21 (1)
Weight, g/mol:	333.147727
ΔH_f, kcal/mol:	-3.74
Dipole, Da:	4.26
IP(EA), eV:	-8.79(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)furan-2-yl]-2-methylbut-3-yn-2-ol

Drug info:

PubChemData

Smile

CC1=C(SC=C1)[C@@H]2CCN(C[C@H]2O)CC3=C(N=CC=C3)N

DOS

IR

Vibrations