Geometry & MOs

Info

ID:	73086
PubChem CID:	48416973
Reduced:	ClOSN5H8C14 (1)
Stoich.:	ABCD5E8F14 (1)
Weight, g/mol:	340.074245
ΔH_f, kcal/mol:	98.15
Dipole, Da:	4.69
IP(EA), eV:	-9.45(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-(3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl)pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=NC(=CS2)C(=O)N3C(=C(C=N3)C#N)N)Cl

DOS

IR

Vibrations