methyl 4-(5-chlorotriazolo[4,5-b]pyridin-3-yl)-2-fluorobenzoate

C13H8ClFN4O2 — CID 172532906

IUPACmethyl 4-(5-chlorotriazolo[4,5-b]pyridin-3-yl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-n2nnc3ccc(Cl)nc32)cc1F
InChIInChI=1S/C13H8ClFN4O2/c1-21-13(20)8-3-2-7(6-9(8)15)19-12-10(17-18-19)4-5-11(14)16-12/h2-6H,1H3
InChIKeyBVTUSUMBLIKRMB-UHFFFAOYSA-N
MW306.68 g/mol
LogP2.39
Rot. Bonds2

About methyl 4-(5-chlorotriazolo[4,5-b]pyridin-3-yl)-2-fluorobenzoate

methyl 4-(5-chlorotriazolo[4,5-b]pyridin-3-yl)-2-fluorobenzoate (PubChem CID 172532906) has the molecular formula C13H8ClFN4O2 and a molecular weight of 306.68 g/mol. Its IUPAC name is methyl 4-(5-chlorotriazolo[4,5-b]pyridin-3-yl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(5-chlorotriazolo[4,5-b]pyridin-3-yl)-2-fluorobenzoate
PubChem CID172532906
Molecular FormulaC13H8ClFN4O2
Molecular Weight306.68 g/mol
Exact Mass306.03
IUPAC Namemethyl 4-(5-chlorotriazolo[4,5-b]pyridin-3-yl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-n2nnc3ccc(Cl)nc32)cc1F
InChIInChI=1S/C13H8ClFN4O2/c1-21-13(20)8-3-2-7(6-9(8)15)19-12-10(17-18-19)4-5-11(14)16-12/h2-6H,1H3
InChIKeyBVTUSUMBLIKRMB-UHFFFAOYSA-N
XLogP2.39
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.68
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chlorotriazolo[4,5-b]pyridin-3-yl)-2-fluorobenzoate?
The IUPAC name of methyl 4-(5-chlorotriazolo[4,5-b]pyridin-3-yl)-2-fluorobenzoate (CID 172532906) is methyl 4-(5-chlorotriazolo[4,5-b]pyridin-3-yl)-2-fluorobenzoate.
What is the SMILES notation for methyl 4-(5-chlorotriazolo[4,5-b]pyridin-3-yl)-2-fluorobenzoate?
The canonical SMILES for methyl 4-(5-chlorotriazolo[4,5-b]pyridin-3-yl)-2-fluorobenzoate is COC(=O)c1ccc(-n2nnc3ccc(Cl)nc32)cc1F.
What is the InChIKey of methyl 4-(5-chlorotriazolo[4,5-b]pyridin-3-yl)-2-fluorobenzoate?
The InChIKey is BVTUSUMBLIKRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN4O2/c1-21-13(20)8-3-2-7(6-9(8)15)19-12-10(17-18-19)4-5-11(14)16-12/h2-6H,1H3.
What are the key properties of methyl 4-(5-chlorotriazolo[4,5-b]pyridin-3-yl)-2-fluorobenzoate?
methyl 4-(5-chlorotriazolo[4,5-b]pyridin-3-yl)-2-fluorobenzoate has a molecular weight of 306.68 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-chlorotriazolo[4,5-b]pyridin-3-yl)-2-fluorobenzoate is sourced from PubChem (CID 172532906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).