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

C15H18ClN3O2 — CID 107183313

IUPACmethyl 8-chloro-3-(2,2-dimethylcyclopentyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(Cl)c2nnc(C3CCCC3(C)C)n2c1
InChIInChI=1S/C15H18ClN3O2/c1-15(2)6-4-5-10(15)12-17-18-13-11(16)7-9(8-19(12)13)14(20)21-3/h7-8,10H,4-6H2,1-3H3
InChIKeyYHAUISHSJVYKFE-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.46
Rot. Bonds2

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

methyl 8-chloro-3-(2,2-dimethylcyclopentyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 107183313) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is methyl 8-chloro-3-(2,2-dimethylcyclopentyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-chloro-3-(2,2-dimethylcyclopentyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID107183313
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Namemethyl 8-chloro-3-(2,2-dimethylcyclopentyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(Cl)c2nnc(C3CCCC3(C)C)n2c1
InChIInChI=1S/C15H18ClN3O2/c1-15(2)6-4-5-10(15)12-17-18-13-11(16)7-9(8-19(12)13)14(20)21-3/h7-8,10H,4-6H2,1-3H3
InChIKeyYHAUISHSJVYKFE-UHFFFAOYSA-N
XLogP3.46
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-3-(2,2-dimethylcyclopentyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of methyl 8-chloro-3-(2,2-dimethylcyclopentyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 107183313) is methyl 8-chloro-3-(2,2-dimethylcyclopentyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 8-chloro-3-(2,2-dimethylcyclopentyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 8-chloro-3-(2,2-dimethylcyclopentyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is COC(=O)c1cc(Cl)c2nnc(C3CCCC3(C)C)n2c1.
What is the InChIKey of methyl 8-chloro-3-(2,2-dimethylcyclopentyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is YHAUISHSJVYKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-15(2)6-4-5-10(15)12-17-18-13-11(16)7-9(8-19(12)13)14(20)21-3/h7-8,10H,4-6H2,1-3H3.
What are the key properties of methyl 8-chloro-3-(2,2-dimethylcyclopentyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
methyl 8-chloro-3-(2,2-dimethylcyclopentyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 307.78 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-3-(2,2-dimethylcyclopentyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 107183313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).