Geometry & MOs

Info

ID:	121577
PubChem CID:	50774056
Reduced:	SO2N4H22C25 (1)
Stoich.:	AB2C4D22E25 (1)
Weight, g/mol:	412.135782
ΔH_f, kcal/mol:	44.95
Dipole, Da:	3.81
IP(EA), eV:	-8.76(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N4C2=NN=C4SCC5=CC(=CC=C5)OC

DOS

IR

Vibrations