methyl 2-(azepan-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate

C15H20N4O2 — CID 117257641

IUPACmethyl 2-(azepan-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
SMILESCOC(=O)c1cccc2nc(CN3CCCCCC3)nn12
InChIInChI=1S/C15H20N4O2/c1-21-15(20)12-7-6-8-14-16-13(17-19(12)14)11-18-9-4-2-3-5-10-18/h6-8H,2-5,9-11H2,1H3
InChIKeyMWVCJTLRUWWYAO-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.89
Rot. Bonds3

About methyl 2-(azepan-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate

methyl 2-(azepan-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate (PubChem CID 117257641) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 2-(azepan-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(azepan-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
PubChem CID117257641
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Namemethyl 2-(azepan-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
SMILESCOC(=O)c1cccc2nc(CN3CCCCCC3)nn12
InChIInChI=1S/C15H20N4O2/c1-21-15(20)12-7-6-8-14-16-13(17-19(12)14)11-18-9-4-2-3-5-10-18/h6-8H,2-5,9-11H2,1H3
InChIKeyMWVCJTLRUWWYAO-UHFFFAOYSA-N
XLogP1.89
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
CID 117257645
methyl 2-[(1-ethylpyrrolidin-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
CID 117132113
methyl 2-(pyrrolidin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
CID 117132105
methyl 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
CID 117132114
2-(azepan-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine
CID 117257524
methyl 2-methyl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
CID 66720768
methyl 2-bromo-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
CID 68585795
methyl 2-[(3-methoxyphenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
CID 117257668
methyl 2-[(3-fluorophenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
CID 117257664
methyl 2-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
CID 82567352
methyl 2-piperidin-2-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
CID 117131974
2-(piperidin-1-ylmethyl)imidazo[1,2-a]pyridine-5-carboxylic acid
CID 117255796

Frequently Asked Questions

What is the IUPAC name of methyl 2-(azepan-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate?
The IUPAC name of methyl 2-(azepan-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate (CID 117257641) is methyl 2-(azepan-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate.
What is the SMILES notation for methyl 2-(azepan-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate?
The canonical SMILES for methyl 2-(azepan-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate is COC(=O)c1cccc2nc(CN3CCCCCC3)nn12.
What is the InChIKey of methyl 2-(azepan-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate?
The InChIKey is MWVCJTLRUWWYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-21-15(20)12-7-6-8-14-16-13(17-19(12)14)11-18-9-4-2-3-5-10-18/h6-8H,2-5,9-11H2,1H3.
What are the key properties of methyl 2-(azepan-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate?
methyl 2-(azepan-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(azepan-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate is sourced from PubChem (CID 117257641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).