Geometry & MOs

Info

ID:	137016
PubChem CID:	52138466
Reduced:	SO2N6C21H32 (1)
Stoich.:	AB2C6D21E32 (1)
Weight, g/mol:	434.21001
ΔH_f, kcal/mol:	-46.15
Dipole, Da:	8.51
IP(EA), eV:	-8.46(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-morpholin-4-yl-4-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CCCN1C(=NN=C1SCC2=NC(=NC=C2C(=O)OCC)N3CCCCC3)C(C)C

DOS

IR

Vibrations