methyl 8-chloro-3-(oxan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

C14H16ClN3O3 — CID 105393575

IUPACmethyl 8-chloro-3-(oxan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(Cl)c2nnc(CC3CCCCO3)n2c1
InChIInChI=1S/C14H16ClN3O3/c1-20-14(19)9-6-11(15)13-17-16-12(18(13)8-9)7-10-4-2-3-5-21-10/h6,8,10H,2-5,7H2,1H3
InChIKeyWFSMSVLFRGHHFF-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.28
Rot. Bonds3

About methyl 8-chloro-3-(oxan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

methyl 8-chloro-3-(oxan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 105393575) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is methyl 8-chloro-3-(oxan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-chloro-3-(oxan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID105393575
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Namemethyl 8-chloro-3-(oxan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(Cl)c2nnc(CC3CCCCO3)n2c1
InChIInChI=1S/C14H16ClN3O3/c1-20-14(19)9-6-11(15)13-17-16-12(18(13)8-9)7-10-4-2-3-5-21-10/h6,8,10H,2-5,7H2,1H3
InChIKeyWFSMSVLFRGHHFF-UHFFFAOYSA-N
XLogP2.28
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 8-chloro-3-(oxan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate with MolForge

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Related Compounds

methyl 8-chloro-3-(2-methoxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 103022470
methyl 8-chloro-3-(1,4-dioxan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 105393585
methyl 8-chloro-3-(2,2-dimethylcyclopentyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 107183313
methyl 2-(oxan-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate
CID 117129999
methyl 1-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxylate
CID 129414230
methyl 8-chloro-3-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 102802261
methyl 3-(oxolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 117140093
methyl 3-chloro-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812444
methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812443
methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175810663
[5-(oxan-2-ylmethyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 115396838
4-tert-butyl-3-(chloromethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole
CID 115397943

Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-3-(oxan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of methyl 8-chloro-3-(oxan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 105393575) is methyl 8-chloro-3-(oxan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 8-chloro-3-(oxan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 8-chloro-3-(oxan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is COC(=O)c1cc(Cl)c2nnc(CC3CCCCO3)n2c1.
What is the InChIKey of methyl 8-chloro-3-(oxan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is WFSMSVLFRGHHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-20-14(19)9-6-11(15)13-17-16-12(18(13)8-9)7-10-4-2-3-5-21-10/h6,8,10H,2-5,7H2,1H3.
What are the key properties of methyl 8-chloro-3-(oxan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
methyl 8-chloro-3-(oxan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 309.75 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-3-(oxan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 105393575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).