Geometry & MOs

Info

ID:	368833
PubChem CID:	127330653
Reduced:	ClO2N6C18H23 (1)
Stoich.:	AB2C6D18E23 (1)
Weight, g/mol:	314.160357
ΔH_f, kcal/mol:	-9.12
Dipole, Da:	1.97
IP(EA), eV:	-8.94(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CC(CN(C1)C2=C(C=C(C=N2)C(=O)N3CCOCC3)Cl)CN4C=NC=N4

DOS

IR

Vibrations