Geometry & MOs

Info

ID:	121093
PubChem CID:	50755495
Reduced:	OSN5H13C21 (1)
Stoich.:	ABC5D13E21 (1)
Weight, g/mol:	445.066717
ΔH_f, kcal/mol:	152.28
Dipole, Da:	5.81
IP(EA), eV:	-8.89(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=NN=C(N3C(=N2)C4=CC=CO4)SCC5=CC(=CC=C5)C#N

DOS

IR

Vibrations