1-Acetyl-1H-1,2,3-triazolo[4,5-b]pyridine

HCID 702889CAS 107866-54-6

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)n1nnc2ncccc21
InChIKey: SDYATKOQVBKTLQ-UHFFFAOYSA-N
Molecular formula: C7H6N4O
Average molar mass: 162.15 g/mol
Monoisotopic mass: 162.05416081

Names & identifiers

Preferred name: 1-Acetyl-1H-1,2,3-triazolo[4,5-b]pyridine
IUPAC: 1-(triazolo[4,5-b]pyridin-1-yl)ethanone
English name: 1-Acetyl-1H-1,2,3-triazolo[4,5-b]pyridine
Molecular formula: C7H6N4O
Molecular weight: 162.15

Names & synonyms

107866-54-61-Acetyl-1H-1,2,3-triazolo[4,5-b]pyridineDTXSID603515401-Acetyl-1H-1,2,3-triazolo(4,5-b)pyridineRefChem:227287DTXCID90302606624-046-11-(1H-[1,2,3]Triazolo[4,5-b]pyridin-1-yl)ethanoneMFCD000753831-(triazolo[4,5-b]pyridin-1-yl)ethanoneSCHEMBL21233091-{1H-[1,2,3]triazolo[4,5-b]pyridin-1-yl}ethan-1-one

Show more names

1-Acetyl-1H-1,2,3-triazolo[4,5-b]pyridine >1H-1,2,3-Triazolo[4,5-b]pyridine, 1-acetyl- (9CI)Ethanone, 1-(1H-1,2,3-triazolo[4,5-b]pyridin-1-yl)-

CS-02045931-Acetyl-1H-1,2,3-triazolo[4,5-b]pyridine, 97%1-(1H-[1,2,3]triazolo[4,5-b]pyridin-1-yl)ethan-1-oneAcetyltriazolopyridineSCHEMBL29375797AKOS015891992AS-68093SY052488

Database identifiers

CAS: 107866-54-6
PubChem CID: 702889
DTXSID: DTXSID60351540
EC Number: 624-046-1
Nikkaji: J382.933B

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 60.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 196

Physicochemical properties

Melting point: 116 · 116-118 °C(lit.)
Boiling point: 324 · 324.0±34.0 °C(Predicted)
Density: 1.48 · 1.48±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: powder to crystal
pka: 0.17 · 0.17±0.30(Predicted)
color: White to Almost white
InChI: 1S/C7H6N4O/c1-5(12)11-6-3-2-4-8-7(6)9-10-11/h2-4H,1H3
InChIKey: SDYATKOQVBKTLQ-UHFFFAOYSA-N
SMILES: CC(=O)n1nnc2ncccc12
UNSPSC Code: 12352005 · 12352005
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HS Code: 2933998090 · 2933998090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2933998090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesReactant for:Solid-phase synthesis of carpanone-based inhibitors of exocytosis from Golgi apparatusPreparation selective cyclooxygenase-2 (COX-2) inactivatorsAcetylation of amines