Geometry & MOs

Info

ID:	138416
PubChem CID:	52364279
Reduced:	O2N5C20H25 (1)
Stoich.:	A2B5C20D25 (1)
Weight, g/mol:	335.177982
ΔH_f, kcal/mol:	-28.35
Dipole, Da:	8.8
IP(EA), eV:	-8.4(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-propylacetamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](C[NH+](C1)CCNC(=C2C=NN3C2=NC(=O)C4=CC=CC=C43)[O-])C

DOS

IR

Vibrations