ethyl 5-(aminomethyl)-1-(2-ethylhexyl)triazole-4-carboxylate

C14H26N4O2 — CID 103111500

IUPACethyl 5-(aminomethyl)-1-(2-ethylhexyl)triazole-4-carboxylate
SMILESCCCCC(CC)Cn1nnc(C(=O)OCC)c1CN
InChIInChI=1S/C14H26N4O2/c1-4-7-8-11(5-2)10-18-12(9-15)13(16-17-18)14(19)20-6-3/h11H,4-10,15H2,1-3H3
InChIKeyFUGWXAXFKOCOQB-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.13
Rot. Bonds9

About ethyl 5-(aminomethyl)-1-(2-ethylhexyl)triazole-4-carboxylate

ethyl 5-(aminomethyl)-1-(2-ethylhexyl)triazole-4-carboxylate (PubChem CID 103111500) has the molecular formula C14H26N4O2 and a molecular weight of 282.39 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-1-(2-ethylhexyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-1-(2-ethylhexyl)triazole-4-carboxylate
PubChem CID103111500
Molecular FormulaC14H26N4O2
Molecular Weight282.39 g/mol
Exact Mass282.21
IUPAC Nameethyl 5-(aminomethyl)-1-(2-ethylhexyl)triazole-4-carboxylate
SMILESCCCCC(CC)Cn1nnc(C(=O)OCC)c1CN
InChIInChI=1S/C14H26N4O2/c1-4-7-8-11(5-2)10-18-12(9-15)13(16-17-18)14(19)20-6-3/h11H,4-10,15H2,1-3H3
InChIKeyFUGWXAXFKOCOQB-UHFFFAOYSA-N
XLogP2.13
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.13
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-(2-ethylhexyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-1-(2-ethylhexyl)triazole-4-carboxylate (CID 103111500) is ethyl 5-(aminomethyl)-1-(2-ethylhexyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-1-(2-ethylhexyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-1-(2-ethylhexyl)triazole-4-carboxylate is CCCCC(CC)Cn1nnc(C(=O)OCC)c1CN.
What is the InChIKey of ethyl 5-(aminomethyl)-1-(2-ethylhexyl)triazole-4-carboxylate?
The InChIKey is FUGWXAXFKOCOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2/c1-4-7-8-11(5-2)10-18-12(9-15)13(16-17-18)14(19)20-6-3/h11H,4-10,15H2,1-3H3.
What are the key properties of ethyl 5-(aminomethyl)-1-(2-ethylhexyl)triazole-4-carboxylate?
ethyl 5-(aminomethyl)-1-(2-ethylhexyl)triazole-4-carboxylate has a molecular weight of 282.39 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-1-(2-ethylhexyl)triazole-4-carboxylate is sourced from PubChem (CID 103111500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).