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

C9H14N4O3 — CID 64547761

IUPAC5-oxo-5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid
SMILESO=C(O)CCCC(=O)NCCc1ncn[nH]1
InChIInChI=1S/C9H14N4O3/c14-8(2-1-3-9(15)16)10-5-4-7-11-6-12-13-7/h6H,1-5H2,(H,10,14)(H,15,16)(H,11,12,13)
InChIKeyQATDSUMNXLYWTC-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.28
Rot. Bonds7

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

5-oxo-5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid (PubChem CID 64547761) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 5-oxo-5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid
PubChem CID64547761
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name5-oxo-5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid
SMILESO=C(O)CCCC(=O)NCCc1ncn[nH]1
InChIInChI=1S/C9H14N4O3/c14-8(2-1-3-9(15)16)10-5-4-7-11-6-12-13-7/h6H,1-5H2,(H,10,14)(H,15,16)(H,11,12,13)
InChIKeyQATDSUMNXLYWTC-UHFFFAOYSA-N
XLogP-0.28
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid?
The IUPAC name of 5-oxo-5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid (CID 64547761) is 5-oxo-5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid?
The canonical SMILES for 5-oxo-5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid is O=C(O)CCCC(=O)NCCc1ncn[nH]1.
What is the InChIKey of 5-oxo-5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid?
The InChIKey is QATDSUMNXLYWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c14-8(2-1-3-9(15)16)10-5-4-7-11-6-12-13-7/h6H,1-5H2,(H,10,14)(H,15,16)(H,11,12,13).
What are the key properties of 5-oxo-5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid?
5-oxo-5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid is sourced from PubChem (CID 64547761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).