ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate

C11H18N4O2 — CID 103111414

IUPACethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC2CCC2)c1CN
InChIInChI=1S/C11H18N4O2/c1-2-17-11(16)10-9(6-12)15(14-13-10)7-8-4-3-5-8/h8H,2-7,12H2,1H3
InChIKeyCLJSQEOXBTYIHV-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.71
Rot. Bonds5

About ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate

ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate (PubChem CID 103111414) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate
PubChem CID103111414
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Nameethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC2CCC2)c1CN
InChIInChI=1S/C11H18N4O2/c1-2-17-11(16)10-9(6-12)15(14-13-10)7-8-4-3-5-8/h8H,2-7,12H2,1H3
InChIKeyCLJSQEOXBTYIHV-UHFFFAOYSA-N
XLogP0.71
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate (CID 103111414) is ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CC2CCC2)c1CN.
What is the InChIKey of ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate?
The InChIKey is CLJSQEOXBTYIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-2-17-11(16)10-9(6-12)15(14-13-10)7-8-4-3-5-8/h8H,2-7,12H2,1H3.
What are the key properties of ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate?
ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 103111414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).