Geometry & MOs

Info

ID:	133134
PubChem CID:	51482198
Reduced:	S2N3O3C22H31 (1)
Stoich.:	A2B3C3D22E31 (1)
Weight, g/mol:	369.162332
ΔH_f, kcal/mol:	-130.03
Dipole, Da:	2.42
IP(EA), eV:	-8.44(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-ethylpropanamide

Drug info:

PubChemData

Smile

CC1CCN(CC1)C(=O)[C@@H](C)SC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2CCOC

DOS

IR

Vibrations