ethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate

C15H26N4O2 — CID 103108488

IUPACethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCN2CCCC2)c1CC(C)C
InChIInChI=1S/C15H26N4O2/c1-4-21-15(20)14-13(11-12(2)3)19(17-16-14)10-9-18-7-5-6-8-18/h12H,4-11H2,1-3H3
InChIKeyGOFLUNKWKRFGLD-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.75
Rot. Bonds7

About ethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate

ethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate (PubChem CID 103108488) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is ethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate
PubChem CID103108488
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Nameethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCN2CCCC2)c1CC(C)C
InChIInChI=1S/C15H26N4O2/c1-4-21-15(20)14-13(11-12(2)3)19(17-16-14)10-9-18-7-5-6-8-18/h12H,4-11H2,1-3H3
InChIKeyGOFLUNKWKRFGLD-UHFFFAOYSA-N
XLogP1.75
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
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 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate (CID 103108488) is ethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCN2CCCC2)c1CC(C)C.
What is the InChIKey of ethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate?
The InChIKey is GOFLUNKWKRFGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-4-21-15(20)14-13(11-12(2)3)19(17-16-14)10-9-18-7-5-6-8-18/h12H,4-11H2,1-3H3.
What are the key properties of ethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate?
ethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate has a molecular weight of 294.40 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate is sourced from PubChem (CID 103108488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).