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

C9H16N4O3 — CID 140765344

IUPACethyl 5-(2-aminoethyl)-1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(CCN)n(CCO)n1
InChIInChI=1S/C9H16N4O3/c1-2-16-9(15)8-11-7(3-4-10)13(12-8)5-6-14/h14H,2-6,10H2,1H3
InChIKeyKFHYOLODIOZELQ-UHFFFAOYSA-N
MW228.25 g/mol
LogP-1.05
Rot. Bonds6

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

ethyl 5-(2-aminoethyl)-1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate (PubChem CID 140765344) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is ethyl 5-(2-aminoethyl)-1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-aminoethyl)-1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate
PubChem CID140765344
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Nameethyl 5-(2-aminoethyl)-1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(CCN)n(CCO)n1
InChIInChI=1S/C9H16N4O3/c1-2-16-9(15)8-11-7(3-4-10)13(12-8)5-6-14/h14H,2-6,10H2,1H3
InChIKeyKFHYOLODIOZELQ-UHFFFAOYSA-N
XLogP-1.05
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-aminoethyl)-1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-aminoethyl)-1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate (CID 140765344) is ethyl 5-(2-aminoethyl)-1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-aminoethyl)-1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-aminoethyl)-1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(CCN)n(CCO)n1.
What is the InChIKey of ethyl 5-(2-aminoethyl)-1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is KFHYOLODIOZELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-2-16-9(15)8-11-7(3-4-10)13(12-8)5-6-14/h14H,2-6,10H2,1H3.
What are the key properties of ethyl 5-(2-aminoethyl)-1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate?
ethyl 5-(2-aminoethyl)-1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 228.25 g/mol, XLogP of -1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-aminoethyl)-1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 140765344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).