Geometry & MOs

Info

ID:	41884
PubChem CID:	8147639
Reduced:	SO2N5C21H21 (1)
Stoich.:	AB2C5D21E21 (1)
Weight, g/mol:	406.157581
ΔH_f, kcal/mol:	38.81
Dipole, Da:	9.75
IP(EA), eV:	-9.17(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[ethyl-[(3-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CCN(CC1=NC(=O)C2=CC=CC=C2N1)CN3C(=S)OC(=N3)CC4=CC=CC=C4

DOS

IR

Vibrations