5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-5-oxopentanoic acid

C9H14N4O4 — CID 104816613

IUPAC5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-5-oxopentanoic acid
SMILESCCOc1n[nH]c(NC(=O)CCCC(=O)O)n1
InChIInChI=1S/C9H14N4O4/c1-2-17-9-11-8(12-13-9)10-6(14)4-3-5-7(15)16/h2-5H2,1H3,(H,15,16)(H2,10,11,12,13,14)
InChIKeyLZWQLOGMQGQIPI-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.40
Rot. Bonds7

About 5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-5-oxopentanoic acid

5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-5-oxopentanoic acid (PubChem CID 104816613) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-5-oxopentanoic acid
PubChem CID104816613
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-5-oxopentanoic acid
SMILESCCOc1n[nH]c(NC(=O)CCCC(=O)O)n1
InChIInChI=1S/C9H14N4O4/c1-2-17-9-11-8(12-13-9)10-6(14)4-3-5-7(15)16/h2-5H2,1H3,(H,15,16)(H2,10,11,12,13,14)
InChIKeyLZWQLOGMQGQIPI-UHFFFAOYSA-N
XLogP0.40
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-5-oxopentanoic acid (CID 104816613) is 5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-5-oxopentanoic acid is CCOc1n[nH]c(NC(=O)CCCC(=O)O)n1.
What is the InChIKey of 5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-5-oxopentanoic acid?
The InChIKey is LZWQLOGMQGQIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-2-17-9-11-8(12-13-9)10-6(14)4-3-5-7(15)16/h2-5H2,1H3,(H,15,16)(H2,10,11,12,13,14).
What are the key properties of 5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-5-oxopentanoic acid?
5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-5-oxopentanoic acid has a molecular weight of 242.23 g/mol, XLogP of 0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 104816613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).