methyl 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

C9H7F2N3O2 — CID 81343114

IUPACmethyl 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nnc(C(F)F)n2c1
InChIInChI=1S/C9H7F2N3O2/c1-16-9(15)5-2-3-6-12-13-8(7(10)11)14(6)4-5/h2-4,7H,1H3
InChIKeyZKBVKHMXSCBUSP-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.45
Rot. Bonds2

About methyl 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

methyl 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 81343114) has the molecular formula C9H7F2N3O2 and a molecular weight of 227.17 g/mol. Its IUPAC name is methyl 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID81343114
Molecular FormulaC9H7F2N3O2
Molecular Weight227.17 g/mol
Exact Mass227.05
IUPAC Namemethyl 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nnc(C(F)F)n2c1
InChIInChI=1S/C9H7F2N3O2/c1-16-9(15)5-2-3-6-12-13-8(7(10)11)14(6)4-5/h2-4,7H,1H3
InChIKeyZKBVKHMXSCBUSP-UHFFFAOYSA-N
XLogP1.45
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of methyl 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 81343114) is methyl 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is COC(=O)c1ccc2nnc(C(F)F)n2c1.
What is the InChIKey of methyl 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is ZKBVKHMXSCBUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3O2/c1-16-9(15)5-2-3-6-12-13-8(7(10)11)14(6)4-5/h2-4,7H,1H3.
What are the key properties of methyl 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
methyl 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 227.17 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 81343114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).