Geometry & MOs

Info

ID:	318370
PubChem CID:	126650849
Reduced:	FN3O3C25H26 (1)
Stoich.:	AB3C3D25E26 (1)
Weight, g/mol:	315.194677
ΔH_f, kcal/mol:	-89.14
Dipole, Da:	4.98
IP(EA), eV:	-8.12(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3,3-dimethyl-6-propan-2-yl-1,2-dihydroinden-5-yl)oxymethyl]-4-methyl-1H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

CC(CC(=O)O)CN1CC2=C(C=C1)NC(N=C2)C3=CC=C(C=C3)OCC4=CC(=CC=C4)F

DOS

IR

Vibrations