5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid

C8H12N4O3 — CID 60977809

IUPAC5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid
SMILESO=C(O)CCCC(=O)NCc1ncn[nH]1
InChIInChI=1S/C8H12N4O3/c13-7(2-1-3-8(14)15)9-4-6-10-5-11-12-6/h5H,1-4H2,(H,9,13)(H,14,15)(H,10,11,12)
InChIKeyOONQTSFTSGWGMN-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.32
Rot. Bonds6

About 5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid

5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid (PubChem CID 60977809) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid
PubChem CID60977809
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid
SMILESO=C(O)CCCC(=O)NCc1ncn[nH]1
InChIInChI=1S/C8H12N4O3/c13-7(2-1-3-8(14)15)9-4-6-10-5-11-12-6/h5H,1-4H2,(H,9,13)(H,14,15)(H,10,11,12)
InChIKeyOONQTSFTSGWGMN-UHFFFAOYSA-N
XLogP-0.32
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid?
The IUPAC name of 5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid (CID 60977809) is 5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid.
What is the SMILES notation for 5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid?
The canonical SMILES for 5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid is O=C(O)CCCC(=O)NCc1ncn[nH]1.
What is the InChIKey of 5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid?
The InChIKey is OONQTSFTSGWGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c13-7(2-1-3-8(14)15)9-4-6-10-5-11-12-6/h5H,1-4H2,(H,9,13)(H,14,15)(H,10,11,12).
What are the key properties of 5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid?
5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid has a molecular weight of 212.21 g/mol, XLogP of -0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid is sourced from PubChem (CID 60977809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).