ethyl 4-ethyl-5-(ethylamino)-1,2,4-triazole-3-carboxylate

C9H16N4O2 — CID 112597645

IUPACethyl 4-ethyl-5-(ethylamino)-1,2,4-triazole-3-carboxylate
SMILESCCNc1nnc(C(=O)OCC)n1CC
InChIInChI=1S/C9H16N4O2/c1-4-10-9-12-11-7(13(9)5-2)8(14)15-6-3/h4-6H2,1-3H3,(H,10,12)
InChIKeyFYIIIMYDXXWMLS-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.91
Rot. Bonds5

About ethyl 4-ethyl-5-(ethylamino)-1,2,4-triazole-3-carboxylate

ethyl 4-ethyl-5-(ethylamino)-1,2,4-triazole-3-carboxylate (PubChem CID 112597645) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is ethyl 4-ethyl-5-(ethylamino)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-5-(ethylamino)-1,2,4-triazole-3-carboxylate
PubChem CID112597645
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Nameethyl 4-ethyl-5-(ethylamino)-1,2,4-triazole-3-carboxylate
SMILESCCNc1nnc(C(=O)OCC)n1CC
InChIInChI=1S/C9H16N4O2/c1-4-10-9-12-11-7(13(9)5-2)8(14)15-6-3/h4-6H2,1-3H3,(H,10,12)
InChIKeyFYIIIMYDXXWMLS-UHFFFAOYSA-N
XLogP0.91
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-5-(ethylamino)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-5-(ethylamino)-1,2,4-triazole-3-carboxylate (CID 112597645) is ethyl 4-ethyl-5-(ethylamino)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-5-(ethylamino)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-5-(ethylamino)-1,2,4-triazole-3-carboxylate is CCNc1nnc(C(=O)OCC)n1CC.
What is the InChIKey of ethyl 4-ethyl-5-(ethylamino)-1,2,4-triazole-3-carboxylate?
The InChIKey is FYIIIMYDXXWMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-4-10-9-12-11-7(13(9)5-2)8(14)15-6-3/h4-6H2,1-3H3,(H,10,12).
What are the key properties of ethyl 4-ethyl-5-(ethylamino)-1,2,4-triazole-3-carboxylate?
ethyl 4-ethyl-5-(ethylamino)-1,2,4-triazole-3-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-5-(ethylamino)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 112597645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).