ethyl 2-(4-amino-5-oxo-3-propyl-1,2,4-triazol-1-yl)acetate

C9H16N4O3 — CID 11447517

IUPACethyl 2-(4-amino-5-oxo-3-propyl-1,2,4-triazol-1-yl)acetate
SMILESCCCc1nn(CC(=O)OCC)c(=O)n1N
InChIInChI=1S/C9H16N4O3/c1-3-5-7-11-12(9(15)13(7)10)6-8(14)16-4-2/h3-6,10H2,1-2H3
InChIKeyYNYCHKOHUDOETL-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.73
Rot. Bonds5

About ethyl 2-(4-amino-5-oxo-3-propyl-1,2,4-triazol-1-yl)acetate

ethyl 2-(4-amino-5-oxo-3-propyl-1,2,4-triazol-1-yl)acetate (PubChem CID 11447517) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is ethyl 2-(4-amino-5-oxo-3-propyl-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-amino-5-oxo-3-propyl-1,2,4-triazol-1-yl)acetate
PubChem CID11447517
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Nameethyl 2-(4-amino-5-oxo-3-propyl-1,2,4-triazol-1-yl)acetate
SMILESCCCc1nn(CC(=O)OCC)c(=O)n1N
InChIInChI=1S/C9H16N4O3/c1-3-5-7-11-12(9(15)13(7)10)6-8(14)16-4-2/h3-6,10H2,1-2H3
InChIKeyYNYCHKOHUDOETL-UHFFFAOYSA-N
XLogP-0.73
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-5-oxo-3-propyl-1,2,4-triazol-1-yl)acetate?
The IUPAC name of ethyl 2-(4-amino-5-oxo-3-propyl-1,2,4-triazol-1-yl)acetate (CID 11447517) is ethyl 2-(4-amino-5-oxo-3-propyl-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-amino-5-oxo-3-propyl-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-amino-5-oxo-3-propyl-1,2,4-triazol-1-yl)acetate is CCCc1nn(CC(=O)OCC)c(=O)n1N.
What is the InChIKey of ethyl 2-(4-amino-5-oxo-3-propyl-1,2,4-triazol-1-yl)acetate?
The InChIKey is YNYCHKOHUDOETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-3-5-7-11-12(9(15)13(7)10)6-8(14)16-4-2/h3-6,10H2,1-2H3.
What are the key properties of ethyl 2-(4-amino-5-oxo-3-propyl-1,2,4-triazol-1-yl)acetate?
ethyl 2-(4-amino-5-oxo-3-propyl-1,2,4-triazol-1-yl)acetate has a molecular weight of 228.25 g/mol, XLogP of -0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-5-oxo-3-propyl-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 11447517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).