Geometry & MOs

Info

ID:	191353
PubChem CID:	78136251
Reduced:	ON5H33C36 (1)
Stoich.:	AB5C33D36 (1)
Weight, g/mol:	358.157581
ΔH_f, kcal/mol:	113.71
Dipole, Da:	6.05
IP(EA), eV:	-7.77(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-(2-methylpropyl)pyrazolidin-3-yl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C2NC(NC(N2)N(C)C)N(C)C)C1=O)C#CC3=C4C=CC=C5C4=C(C=C3)C6=CC=CC7=C6C5=CC=C7

DOS

IR

Vibrations