CAS 6969-71-7 1,2,4-Triazolo(4,3-a)pyridin-3(2H)-one (HCID 81431)

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Basic information

CAS: 6969-71-7
Standard SMILES: O=c1[nH]nc2ccccn12
InChIKey: LJRXNXBFJXXRNQ-UHFFFAOYSA-N
Molecular formula: C6H5N3O
Average molar mass: 135.12 g/mol
Monoisotopic mass: 135.04326178

Names & identifiers

Preferred name: 1,2,4-Triazolo(4,3-a)pyridin-3(2H)-one
IUPAC: 2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
English name: 1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one
Molecular formula: C6H5N3O
Molecular weight: 135.12

Names & synonyms

6969-71-71,2,4-Triazolo[4,3-a]pyridin-3(2H)-one1,2,4-Triazolo(4,3-a)pyridin-3(2H)-oneJ5EWP6L1VAEINECS 230-191-8NSC-68462DTXSID70219980NSC 68462EC 230-191-83-Hydroxytriazolo[4,3-a]pyridineTRIAZOLOPYRIDINONE [USP IMPURITY]3-HYDROXYTRIAZOLO(4,3-A)PYRIDINE

Show more names

1,2,4-TRIAZOLO-[4,3-A]PYRIDINE-3(2H)-ONEPyridotriazolonePyridyltriazolonePyridinotriazoloneTriazolo PyridinonePyridine Triazolone1,2,4-Triazolo[4,3-aPyridine triadiMefon

TRIAZOLOPYRIDINONE (USP IMPURITY)RefChem:410993DTXCID20142471230-191-8TRIAZOLOPYRIDINONE[1,2,4]Triazolo[4,3-a]pyridin-3(2H)-one2H-[1,2,4]triazolo[4,3-a]pyridin-3-one[1,2,4]triazolo[4,3-a]pyridin-3-ol

Database identifiers

CAS: 6969-71-7
PubChem CID: 81431
DTXSID: DTXSID70219980
UNII: J5EWP6L1VA
EC Number: 230-191-8
Nikkaji: J101.181B

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 44.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 264

Experimental & physicochemical properties

Exact Mass135.043261791 Da

Molecular Weight135.12 g/mol

Monoisotopic Mass135.043261791 Da

Compound Is CanonicalizedYes

Physicochemical properties

Melting point: 231 °C · 231°C
Density: 1.51 · 1.51±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: DMSO (Slightly), Methanol (Slightly, Heated, Sonicated)
pka: 7.86 · 7.86±0.20(Predicted)
form: Solid
color: Light Brown to Brown
BRN: 607433 · 607433
Stability: Light Sensitive
InChI: InChI=1S/C6H5N3O/c10-6-8-7-5-3-1-2-4-9(5)6/h1-4H,(H,8,10)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 8.5% (7 of 82) of reports.

Warning

H315 (69.5%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 82 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 28-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/10791

Hazard Classes and CategoriesSkin Irrit. 2 (69.5%)

Safety data

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one was used to prepare a congener of Trazodone (T718500) which was found to be a potent and selective inhibitor of synaptosomal uptake of 5-hydroxytryptamine.