ethyl 5-(4-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate

C11H18N4O2 — CID 114426865

IUPACethyl 5-(4-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2CC(C)CCN2)n1
InChIInChI=1S/C11H18N4O2/c1-3-17-11(16)10-13-9(14-15-10)8-6-7(2)4-5-12-8/h7-8,12H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyTVJXQGQZUWBGLS-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.04
Rot. Bonds3

About ethyl 5-(4-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate

ethyl 5-(4-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 114426865) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethyl 5-(4-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID114426865
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Nameethyl 5-(4-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2CC(C)CCN2)n1
InChIInChI=1S/C11H18N4O2/c1-3-17-11(16)10-13-9(14-15-10)8-6-7(2)4-5-12-8/h7-8,12H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyTVJXQGQZUWBGLS-UHFFFAOYSA-N
XLogP1.04
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate (CID 114426865) is ethyl 5-(4-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(C2CC(C)CCN2)n1.
What is the InChIKey of ethyl 5-(4-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is TVJXQGQZUWBGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-3-17-11(16)10-13-9(14-15-10)8-6-7(2)4-5-12-8/h7-8,12H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of ethyl 5-(4-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(4-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 114426865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).