Geometry & MOs

Info

ID:	67766
PubChem CID:	46507125
Reduced:	NSO2C14H14 (2)
Stoich.:	ABC2D14E14 (2)
Weight, g/mol:	387.172896
ΔH_f, kcal/mol:	-99.64
Dipole, Da:	4.28
IP(EA), eV:	-8.22(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-methylbutyl)-N-(2-methylpropyl)-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)S(=O)(=O)C2=C(SC(=C2N)C(=O)C3=C(C=C(C=C3)C)C)NC4=CC=CC=C4OC

DOS

IR

Vibrations