Geometry & MOs

Info

ID:	73048
PubChem CID:	48416878
Reduced:	ON3H7C8 (2)
Stoich.:	AB3C7D8 (2)
Weight, g/mol:	406.096043
ΔH_f, kcal/mol:	27.05
Dipole, Da:	5.8
IP(EA), eV:	-9.3(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=O)N(C=N2)CCCC(=O)N3C(=C(C=N3)C#N)N

DOS

IR

Vibrations