Geometry & MOs

Info

ID:	193631
PubChem CID:	78415945
Reduced:	FOSN5C20H24 (1)
Stoich.:	ABCD5E20F24 (1)
Weight, g/mol:	367.090309
ΔH_f, kcal/mol:	-12.29
Dipole, Da:	8.75
IP(EA), eV:	-9.23(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one

Drug info:

PubChemData

Smile

C=CCN1C(=NN=C1SCC2NC3CCCCC3C(=O)N2)C4=CC=C(C=C4)F

DOS

IR

Vibrations