Geometry & MOs

Info

ID:	39061
PubChem CID:	8139233
Reduced:	ClN2O4C22H25 (1)
Stoich.:	AB2C4D22E25 (1)
Weight, g/mol:	335.141596
ΔH_f, kcal/mol:	-112.77
Dipole, Da:	7.17
IP(EA), eV:	-8.61(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-ethyl-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCC4)Cl)OC

DOS

IR

Vibrations