CAS 50594-92-8

1 2D Structure

CAS 50594-92-8

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 Formula	C₆H₅N₃NaO
Molecular Weight	158.11 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	44.7
Heavy Atom Count	11
Formal Charge	0
Complexity	264
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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