methyl 3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate

C15H12ClN3O3 — CID 117257476

IUPACmethyl 3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
SMILESCOC(=O)c1cccn2c(COc3cccc(Cl)c3)nnc12
InChIInChI=1S/C15H12ClN3O3/c1-21-15(20)12-6-3-7-19-13(17-18-14(12)19)9-22-11-5-2-4-10(16)8-11/h2-8H,9H2,1H3
InChIKeyORUOQYIQJUDYQQ-UHFFFAOYSA-N
MW317.73 g/mol
LogP2.75
Rot. Bonds4

About methyl 3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate

methyl 3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate (PubChem CID 117257476) has the molecular formula C15H12ClN3O3 and a molecular weight of 317.73 g/mol. Its IUPAC name is methyl 3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
PubChem CID117257476
Molecular FormulaC15H12ClN3O3
Molecular Weight317.73 g/mol
Exact Mass317.06
IUPAC Namemethyl 3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
SMILESCOC(=O)c1cccn2c(COc3cccc(Cl)c3)nnc12
InChIInChI=1S/C15H12ClN3O3/c1-21-15(20)12-6-3-7-19-13(17-18-14(12)19)9-22-11-5-2-4-10(16)8-11/h2-8H,9H2,1H3
InChIKeyORUOQYIQJUDYQQ-UHFFFAOYSA-N
XLogP2.75
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate with MolForge

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Related Compounds

3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-amine
CID 117257411
3-(phenoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 82058940
3-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 82058944
methyl 3-[(cyclopentylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
CID 117257442
3-[(3-chlorophenoxy)methyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 117256903
3-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 117147677
methyl 3-[(3-hydroxyphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 117257343
methyl 2-[(3-chlorophenoxy)methyl]imidazo[1,2-a]pyridine-5-carboxylate
CID 117255825
3-[(3-chlorophenoxy)methyl]-7-methylimidazo[1,5-a]pyridine-1-carboxylic acid
CID 117246957
methyl 3-(oxolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
CID 117147425
methyl 2-amino-6-[(3-chlorophenoxy)methyl]benzoate
CID 104825327
methyl 3-(piperidin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
CID 117147604

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
The IUPAC name of methyl 3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate (CID 117257476) is methyl 3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate.
What is the SMILES notation for methyl 3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
The canonical SMILES for methyl 3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate is COC(=O)c1cccn2c(COc3cccc(Cl)c3)nnc12.
What is the InChIKey of methyl 3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
The InChIKey is ORUOQYIQJUDYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3/c1-21-15(20)12-6-3-7-19-13(17-18-14(12)19)9-22-11-5-2-4-10(16)8-11/h2-8H,9H2,1H3.
What are the key properties of methyl 3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
methyl 3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate has a molecular weight of 317.73 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate is sourced from PubChem (CID 117257476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).