ethyl 5-methyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazole-3-carboxylate

C13H16N4O2 — CID 83232459

IUPACethyl 5-methyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1C(C)c1ccccn1
InChIInChI=1S/C13H16N4O2/c1-4-19-13(18)12-16-15-10(3)17(12)9(2)11-7-5-6-8-14-11/h5-9H,4H2,1-3H3
InChIKeyODYNGRSXYNSHRK-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.77
Rot. Bonds4

About ethyl 5-methyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazole-3-carboxylate

ethyl 5-methyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazole-3-carboxylate (PubChem CID 83232459) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is ethyl 5-methyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazole-3-carboxylate
PubChem CID83232459
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Nameethyl 5-methyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1C(C)c1ccccn1
InChIInChI=1S/C13H16N4O2/c1-4-19-13(18)12-16-15-10(3)17(12)9(2)11-7-5-6-8-14-11/h5-9H,4H2,1-3H3
InChIKeyODYNGRSXYNSHRK-UHFFFAOYSA-N
XLogP1.77
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-methyl-4-[1-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate
CID 83232466
ethyl 5-methyl-4-(3-methylpentan-2-yl)-1,2,4-triazole-3-carboxylate
CID 83231322
ethyl 5-methyl-4-octan-2-yl-1,2,4-triazole-3-carboxylate
CID 83233445
ethyl pyridine-2-carboxylate
CID 17307
ethyl 4-(1-pyridin-2-ylethylsulfamoyl)benzoate
CID 4878822
ethyl (2S,3R)-2-amino-3-hydroxy-3-pyridin-2-ylpropanoate
CID 124510790
ethyl N-(dipyridin-2-ylmethyl)carbamate
CID 162768521
ethyl 2-phenyl-2-pyridin-2-ylacetate
CID 10752615
ethyl 2-[[(1S)-1-pyridin-2-ylethyl]amino]acetate
CID 81401759
ethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
CID 81401378
ethyl 2-[hydroxy(pyridin-2-yl)methyl]prop-2-enoate
CID 15812390
ethyl 2-amino-3-pyridin-2-yl-2-(trifluoromethyl)butanoate
CID 122372494

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazole-3-carboxylate (CID 83232459) is ethyl 5-methyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C)n1C(C)c1ccccn1.
What is the InChIKey of ethyl 5-methyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is ODYNGRSXYNSHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-4-19-13(18)12-16-15-10(3)17(12)9(2)11-7-5-6-8-14-11/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 5-methyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazole-3-carboxylate?
ethyl 5-methyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 260.30 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 83232459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).