Geometry & MOs

Info

ID:	263025
PubChem CID:	103334571
Reduced:	SN7C12H15 (1)
Stoich.:	AB7C12D15 (1)
Weight, g/mol:	322.067051
ΔH_f, kcal/mol:	109.45
Dipole, Da:	7.52
IP(EA), eV:	-8.31(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-ethyl-3-[6-methyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

CCC1=CC2=C(N=C(N=C2S1)NN)NC3=CN(N=C3)C

DOS

IR

Vibrations