methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]cyclohexane-1-carboxylate

C16H21N3O2 — CID 172581583

IUPACmethyl 4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Cc2ccc3nnc(C)n3c2)CC1
InChIInChI=1S/C16H21N3O2/c1-11-17-18-15-8-5-13(10-19(11)15)9-12-3-6-14(7-4-12)16(20)21-2/h5,8,10,12,14H,3-4,6-7,9H2,1-2H3
InChIKeyLZNVZKKPQGYYHI-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.56
Rot. Bonds3

About methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]cyclohexane-1-carboxylate

methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 172581583) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]cyclohexane-1-carboxylate
PubChem CID172581583
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namemethyl 4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Cc2ccc3nnc(C)n3c2)CC1
InChIInChI=1S/C16H21N3O2/c1-11-17-18-15-8-5-13(10-19(11)15)9-12-3-6-14(7-4-12)16(20)21-2/h5,8,10,12,14H,3-4,6-7,9H2,1-2H3
InChIKeyLZNVZKKPQGYYHI-UHFFFAOYSA-N
XLogP2.56
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

(4-(4-(7-Aminopyrazolo(1,5-a)pyrimidin-6-yl)phenyl)cyclohexyl)acetic acid
CID 56933229
Ethyl 3-phenyl-2-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)propanoate
CID 66963820
(R)-3-Cyclobutyl-2-[(3S,4S)-3-phenyl-4-(4-[1,2,4]triazolo[4,3-a]pyridin-3-yl-piperidin-1-ylmethyl)-pyrrolidin-1-yl]-propionic acid
CID 44401763
6-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]hexanoic acid
CID 70688067
(E)-3-[4-[(E)-2-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802737
US10800776, Example 29
CID 132159550
2-cyclohexyl-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 53565743
3-cyclopentyl-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 53580284
3-(4-Chlorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-7-yl)propanoic acid
CID 155528221
3-Methyl-6-(3-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 162646330
2-(4-methylphenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)acetamide
CID 37856867
2-cyclohexyl-N~1~-[1,2,4]triazolo[4,3-a]pyridin-3-ylacetamide
CID 38312923

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]cyclohexane-1-carboxylate (CID 172581583) is methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(Cc2ccc3nnc(C)n3c2)CC1.
What is the InChIKey of methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is LZNVZKKPQGYYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-17-18-15-8-5-13(10-19(11)15)9-12-3-6-14(7-4-12)16(20)21-2/h5,8,10,12,14H,3-4,6-7,9H2,1-2H3.
What are the key properties of methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]cyclohexane-1-carboxylate?
methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 172581583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).