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2D Structure
Also known as: 1,2,4-triazolo[4,3-a]pyridin-3(2h)-one, sodium salt (1:1), 50594-92-8, Schembl11075249, Zztyrngnhwijfn-uhfffaoysa-n
Molecular Formula
C6H5N3NaO
Molecular Weight
158.11  g/mol
InChI Key
ZZTYRNGNHWIJFN-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 InChI
InChI=1S/C6H5N3O.Na/c10-6-8-7-5-3-1-2-4-9(5)6;/h1-4H,(H,8,10);
2.1.2 InChI Key
ZZTYRNGNHWIJFN-UHFFFAOYSA-N
2.1.3 Canonical SMILES
C1=CC2=NNC(=O)N2C=C1.[Na]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1,2,4-triazolo[4,3-a]pyridin-3(2h)-one, Sodium Salt (1:1)

2. 50594-92-8

3. Schembl11075249

4. Zztyrngnhwijfn-uhfffaoysa-n

2.3 Create Date
2012-12-01
3 Chemical and Physical Properties
Molecular Weight 158.11 g/mol
Molecular Formula C6H5N3NaO
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area44.7
Heavy Atom Count11
Formal Charge0
Complexity264
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2