Geometry & MOs

Info

ID:	421205
PubChem CID:	135115557
Reduced:	FO2N3C16H22 (1)
Stoich.:	AB2C3D16E22 (1)
Weight, g/mol:	284.061093
ΔH_f, kcal/mol:	-106.26
Dipole, Da:	2.08
IP(EA), eV:	-9.18(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-chloro-2-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidin-4-amine

Drug info:

PubChemData

Smile

CN1CCC[C@]2([C@H]1CN(CC2)C(=O)C3=CC(=CN=C3)F)CO

DOS

IR

Vibrations