ethyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]piperidine-1-carboxylate

C17H29N5O2 — CID 70766246

IUPACethyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(Cc3nncn3C)CC2)CC1
InChIInChI=1S/C17H29N5O2/c1-3-24-17(23)22-10-6-15(7-11-22)21-8-4-14(5-9-21)12-16-19-18-13-20(16)2/h13-15H,3-12H2,1-2H3
InChIKeyYKQNJFJRAJLSIH-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.69
Rot. Bonds4

About ethyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]piperidine-1-carboxylate

ethyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 70766246) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID70766246
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Nameethyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(Cc3nncn3C)CC2)CC1
InChIInChI=1S/C17H29N5O2/c1-3-24-17(23)22-10-6-15(7-11-22)21-8-4-14(5-9-21)12-16-19-18-13-20(16)2/h13-15H,3-12H2,1-2H3
InChIKeyYKQNJFJRAJLSIH-UHFFFAOYSA-N
XLogP1.69
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]piperidine-1-carboxylate (CID 70766246) is ethyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC(Cc3nncn3C)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is YKQNJFJRAJLSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-3-24-17(23)22-10-6-15(7-11-22)21-8-4-14(5-9-21)12-16-19-18-13-20(16)2/h13-15H,3-12H2,1-2H3.
What are the key properties of ethyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70766246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).