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

C12H15N3O3 — CID 114018630

IUPACmethyl 3-(propoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCCCOCc1nnc2ccc(C(=O)OC)cn12
InChIInChI=1S/C12H15N3O3/c1-3-6-18-8-11-14-13-10-5-4-9(7-15(10)11)12(16)17-2/h4-5,7H,3,6,8H2,1-2H3
InChIKeyXZSQDMOFEBQFBN-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.44
Rot. Bonds5

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

methyl 3-(propoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 114018630) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 3-(propoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(propoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID114018630
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Namemethyl 3-(propoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCCCOCc1nnc2ccc(C(=O)OC)cn12
InChIInChI=1S/C12H15N3O3/c1-3-6-18-8-11-14-13-10-5-4-9(7-15(10)11)12(16)17-2/h4-5,7H,3,6,8H2,1-2H3
InChIKeyXZSQDMOFEBQFBN-UHFFFAOYSA-N
XLogP1.44
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 115384667
methyl 3-[(cyclopropylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 117257174
methyl 3-pentan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 115384750
methyl 3-(furan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 117140392
methyl 3-[(1-methoxycyclobutyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 103558070
methyl 3-butan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 115384807
methyl 3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 84614376
methyl 3-(oxolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 117140093
methyl 3-(3-methylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 115384703
methyl 3-(piperidin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 117140275
methyl 3-(1-methyltriazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 112735710
methyl 3-(4-ethylthiadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 115384647

Frequently Asked Questions

What is the IUPAC name of methyl 3-(propoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of methyl 3-(propoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 114018630) is methyl 3-(propoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-(propoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-(propoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is CCCOCc1nnc2ccc(C(=O)OC)cn12.
What is the InChIKey of methyl 3-(propoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is XZSQDMOFEBQFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-3-6-18-8-11-14-13-10-5-4-9(7-15(10)11)12(16)17-2/h4-5,7H,3,6,8H2,1-2H3.
What are the key properties of methyl 3-(propoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
methyl 3-(propoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(propoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 114018630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).