5-oxo-5-[2-(1,2,4-triazol-1-yl)ethylamino]pentanoic acid

C9H14N4O3 — CID 123262926

IUPAC5-oxo-5-[2-(1,2,4-triazol-1-yl)ethylamino]pentanoic acid
SMILESO=C(O)CCCC(=O)NCCn1cncn1
InChIInChI=1S/C9H14N4O3/c14-8(2-1-3-9(15)16)11-4-5-13-7-10-6-12-13/h6-7H,1-5H2,(H,11,14)(H,15,16)
InChIKeyMRXKFBHTPSOYOI-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.35
Rot. Bonds7

About 5-oxo-5-[2-(1,2,4-triazol-1-yl)ethylamino]pentanoic acid

5-oxo-5-[2-(1,2,4-triazol-1-yl)ethylamino]pentanoic acid (PubChem CID 123262926) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 5-oxo-5-[2-(1,2,4-triazol-1-yl)ethylamino]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[2-(1,2,4-triazol-1-yl)ethylamino]pentanoic acid
PubChem CID123262926
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name5-oxo-5-[2-(1,2,4-triazol-1-yl)ethylamino]pentanoic acid
SMILESO=C(O)CCCC(=O)NCCn1cncn1
InChIInChI=1S/C9H14N4O3/c14-8(2-1-3-9(15)16)11-4-5-13-7-10-6-12-13/h6-7H,1-5H2,(H,11,14)(H,15,16)
InChIKeyMRXKFBHTPSOYOI-UHFFFAOYSA-N
XLogP-0.35
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Amino-5-oxo-5-(1,2,4-triazol-1-yl)pentanoic acid
CID 10965483
5-Amino-5-oxo-2-[[2-(tetrazol-1-yl)acetyl]amino]pentanoic acid
CID 24700621
(2R)-5-amino-5-oxo-2-[[2-(tetrazol-1-yl)acetyl]amino]pentanoic acid
CID 28194787
(2S)-5-amino-5-oxo-2-[[2-(tetrazol-1-yl)acetyl]amino]pentanoic acid
CID 28194789
6-[3-(1,2,4-Triazol-1-yl)propanoylamino]hexanoic acid
CID 28788675
6-[[2-(1,2,4-Triazol-1-yl)acetyl]amino]hexanoic acid
CID 28788691
4-[[2-(1,2,4-Triazol-1-yl)acetyl]amino]butanoic acid
CID 28789530
(2R)-5-amino-5-oxo-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid
CID 28791023
(2S)-5-amino-5-oxo-2-[3-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid
CID 28791025
(2R)-5-amino-5-oxo-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pentanoic acid
CID 28791055
(2S)-5-amino-5-oxo-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pentanoic acid
CID 28791057
7-[[2-(1,2,4-Triazol-1-yl)acetyl]amino]heptanoic acid
CID 28791173

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[2-(1,2,4-triazol-1-yl)ethylamino]pentanoic acid?
The IUPAC name of 5-oxo-5-[2-(1,2,4-triazol-1-yl)ethylamino]pentanoic acid (CID 123262926) is 5-oxo-5-[2-(1,2,4-triazol-1-yl)ethylamino]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[2-(1,2,4-triazol-1-yl)ethylamino]pentanoic acid?
The canonical SMILES for 5-oxo-5-[2-(1,2,4-triazol-1-yl)ethylamino]pentanoic acid is O=C(O)CCCC(=O)NCCn1cncn1.
What is the InChIKey of 5-oxo-5-[2-(1,2,4-triazol-1-yl)ethylamino]pentanoic acid?
The InChIKey is MRXKFBHTPSOYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c14-8(2-1-3-9(15)16)11-4-5-13-7-10-6-12-13/h6-7H,1-5H2,(H,11,14)(H,15,16).
What are the key properties of 5-oxo-5-[2-(1,2,4-triazol-1-yl)ethylamino]pentanoic acid?
5-oxo-5-[2-(1,2,4-triazol-1-yl)ethylamino]pentanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[2-(1,2,4-triazol-1-yl)ethylamino]pentanoic acid is sourced from PubChem (CID 123262926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).