Geometry & MOs

Info

ID:	308341
PubChem CID:	125326248
Reduced:	OSF3N3H16C20 (1)
Stoich.:	ABC3D3E16F20 (1)
Weight, g/mol:	409.100874
ΔH_f, kcal/mol:	-90.0
Dipole, Da:	5.91
IP(EA), eV:	-9.32(-2.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-5H-pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

CCCS[C@@H]1N=C2C3=CC=CC=C3N=C2C(=O)N1C4=CC=CC(=C4)C(F)(F)F

DOS

IR

Vibrations