Geometry & MOs

Info

ID:	312931
PubChem CID:	126610134
Reduced:	SO2N4H14C16 (1)
Stoich.:	AB2C4D14E16 (1)
Weight, g/mol:	278.09498
ΔH_f, kcal/mol:	35.79
Dipole, Da:	6.36
IP(EA), eV:	-8.85(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[5-[2-(dimethylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

Drug info:

PubChemData

Smile

CC(=O)CSC1=NNC(=N1)C2=CN=C(C=C2)OC3=CC=CC=C3

DOS

IR

Vibrations