Geometry & MOs

Info

ID:

443672

PubChem CID:

135259731

Reduced:

ClSO2N5H10C13 (1)

Stoich.:

ABC2D5E10F13 (1)

Weight, g/mol:

604.153575

ΔHf, kcal/mol:

35.35

Dipole, Da:

5.59

IP(EA), eV:

 -9.38(-1.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[6-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]pyridin-2-yl]methanol;methyl 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]pyridine-2-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C(C(=O)O)SC2=CC(=NC3=NNN=C23)N)Cl

DOS

IR

Vibrations