Geometry & MOs

Info

ID:	188008
PubChem CID:	77653372
Reduced:	S2N4O6H28C33 (1)
Stoich.:	A2B4C6D28E33 (1)
Weight, g/mol:	337.078659
ΔH_f, kcal/mol:	-37.14
Dipole, Da:	4.71
IP(EA), eV:	-8.72(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-cyclopropyl-6-[3-(trifluoromethyl)-3H-pyridin-2-ylidene]-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)COC(=O)C2=C(CSC3N2C(=O)C3NC(=O)CSC4=CC=CC=C4)C(=C)C5=CC(=NO5)C6=CC=CC=N6

DOS

IR

Vibrations