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

C11H18N4O2 — CID 58493129

IUPACethyl 1-(1-methylpiperidin-4-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1ncn(C2CCN(C)CC2)n1
InChIInChI=1S/C11H18N4O2/c1-3-17-11(16)10-12-8-15(13-10)9-4-6-14(2)7-5-9/h8-9H,3-7H2,1-2H3
InChIKeyPFCFCLMGPMFHPM-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.72
Rot. Bonds3

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

ethyl 1-(1-methylpiperidin-4-yl)-1,2,4-triazole-3-carboxylate (PubChem CID 58493129) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethyl 1-(1-methylpiperidin-4-yl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-methylpiperidin-4-yl)-1,2,4-triazole-3-carboxylate
PubChem CID58493129
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Nameethyl 1-(1-methylpiperidin-4-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1ncn(C2CCN(C)CC2)n1
InChIInChI=1S/C11H18N4O2/c1-3-17-11(16)10-12-8-15(13-10)9-4-6-14(2)7-5-9/h8-9H,3-7H2,1-2H3
InChIKeyPFCFCLMGPMFHPM-UHFFFAOYSA-N
XLogP0.72
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-methylpiperidin-4-yl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-(1-methylpiperidin-4-yl)-1,2,4-triazole-3-carboxylate (CID 58493129) is ethyl 1-(1-methylpiperidin-4-yl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(1-methylpiperidin-4-yl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-(1-methylpiperidin-4-yl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1ncn(C2CCN(C)CC2)n1.
What is the InChIKey of ethyl 1-(1-methylpiperidin-4-yl)-1,2,4-triazole-3-carboxylate?
The InChIKey is PFCFCLMGPMFHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-3-17-11(16)10-12-8-15(13-10)9-4-6-14(2)7-5-9/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 1-(1-methylpiperidin-4-yl)-1,2,4-triazole-3-carboxylate?
ethyl 1-(1-methylpiperidin-4-yl)-1,2,4-triazole-3-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-methylpiperidin-4-yl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 58493129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).