Geometry & MOs

Info

ID:	121576
PubChem CID:	50774054
Reduced:	NO4H19C22 (1)
Stoich.:	AB4C19D22 (1)
Weight, g/mol:	442.146347
ΔH_f, kcal/mol:	-60.33
Dipole, Da:	2.61
IP(EA), eV:	-8.41(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=C(C(=O)N(C2C3=CC=CC=C3)CC4=CC=CO4)O

DOS

IR

Vibrations