6-Chloro-3-(trifluoromethyl)-(1,2,4)triazolo(4,3-b)pyridazine

HCID 613657CAS 40971-95-7
Substructure searchFind similar structures

Basic information

Standard SMILES
FC(F)(F)c1nnc2ccc(Cl)nn12
InChIKey
IJESFQCCOFNOQG-UHFFFAOYSA-N
Molecular formula
C6H2ClF3N4
Average molar mass
222.55 g/mol
Monoisotopic mass
221.9920084

Names & identifiers

Preferred name
6-Chloro-3-(trifluoromethyl)-(1,2,4)triazolo(4,3-b)pyridazine
IUPAC
6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
English name
6-CHLORO-3-(TRIFLUOROMETHYL)[1,2,4]TRIAZOLO[4,3-B]PYRIDAZINE
Molecular formula
C6H2ClF3N4
Molecular weight
222.56

Names & synonyms

6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine6-Chloro-3-(trifluoromethyl)-(1,2,4)triazolo(4,3-b)pyridazineRefChem:541615885-790-240971-95-76-chloro-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazineMFCD00505462MMV069458STK723017PD061555SMR0002827706-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazine
Show more names
1,2,4-Triazolo[4,3-b]pyridazine, 6-chloro-3-(trifluoromethyl)-
EN300-24772SR-01000530696A914357MLS000713003SCHEMBL750158SCHEMBL4444634CHEMBL1484078DTXSID10346628

Database identifiers

CAS
40971-95-7
PubChem CID
613657
DTXSID
DTXSID10346628
ChEMBL
CHEMBL1484078
EC Number
885-790-2

Properties

Computed structural properties

XLogP
1.6
Topological polar surface area
43.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
0
Heavy atoms
14

Experimental & physicochemical properties

Solubility20.1 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Density
1.84 · 1.84±0.1 g/cm3(Predicted)
storage temp.
Store at room temperature
pka
-3.32 · -3.32±0.30(Predicted)
form
solid
color
Grey
Symbol(GHS)
6 · GHS06

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

hs_code
2933998090
Signal word
Danger
Symbol(GHS)
GHS06
Hazard statements
H301
Precautionary statements
P301+P310

Chemistry & industry

Upstream & downstream products

Suppliers34 total

上海康恩博医药科技有限公司17510465506 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海凌飞医药科技有限公司15618928656 · [email protected]
西安瑞成医药科技有限责任公司18291828687 · [email protected]

Related reactions

171 records
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Linked notes

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