Geometry & MOs

Info

ID:	56495
PubChem CID:	17435931
Reduced:	N3O4C17H17 (1)
Stoich.:	A3B4C17D17 (1)
Weight, g/mol:	386.064903
ΔH_f, kcal/mol:	-52.79
Dipole, Da:	6.86
IP(EA), eV:	-9.21(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(2,5-difluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CCNC(=O)C1=CC(=CC=C1)NC(=O)C2=CC=CC(=C2[N+](=O)[O-])C

DOS

IR

Vibrations