ethyl 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate

C16H27N5O2 — CID 70747454

IUPACethyl 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(c2nnc(CN3CCCC3)n2C)C1
InChIInChI=1S/C16H27N5O2/c1-3-23-16(22)21-10-6-7-13(11-21)15-18-17-14(19(15)2)12-20-8-4-5-9-20/h13H,3-12H2,1-2H3
InChIKeyBEPDNMYFCSPUJH-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.75
Rot. Bonds4

About ethyl 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate

ethyl 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate (PubChem CID 70747454) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is ethyl 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
PubChem CID70747454
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Nameethyl 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(c2nnc(CN3CCCC3)n2C)C1
InChIInChI=1S/C16H27N5O2/c1-3-23-16(22)21-10-6-7-13(11-21)15-18-17-14(19(15)2)12-20-8-4-5-9-20/h13H,3-12H2,1-2H3
InChIKeyBEPDNMYFCSPUJH-UHFFFAOYSA-N
XLogP1.75
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate (CID 70747454) is ethyl 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate is CCOC(=O)N1CCCC(c2nnc(CN3CCCC3)n2C)C1.
What is the InChIKey of ethyl 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The InChIKey is BEPDNMYFCSPUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-3-23-16(22)21-10-6-7-13(11-21)15-18-17-14(19(15)2)12-20-8-4-5-9-20/h13H,3-12H2,1-2H3.
What are the key properties of ethyl 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
ethyl 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate has a molecular weight of 321.43 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70747454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).