Geometry & MOs

Info

ID:	67792
PubChem CID:	46507174
Reduced:	ClOSN4C15H15 (1)
Stoich.:	ABCD4E15F15 (1)
Weight, g/mol:	334.06551
ΔH_f, kcal/mol:	16.06
Dipole, Da:	4.51
IP(EA), eV:	-8.91(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

CCN1C2=C(C(=N1)C)NC(=S)N(C2=O)CC3=CC=C(C=C3)Cl

DOS

IR

Vibrations