2-[1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutyl]acetic acid

C8H11N3O3 — CID 107410375

IUPAC2-[1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutyl]acetic acid
SMILESO=C(O)CC1(n2cn[nH]c2=O)CCC1
InChIInChI=1S/C8H11N3O3/c12-6(13)4-8(2-1-3-8)11-5-9-10-7(11)14/h5H,1-4H2,(H,10,14)(H,12,13)
InChIKeyDEEGXKIHQOMODJ-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.07
Rot. Bonds3

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

2-[1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutyl]acetic acid (PubChem CID 107410375) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-[1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutyl]acetic acid
PubChem CID107410375
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name2-[1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutyl]acetic acid
SMILESO=C(O)CC1(n2cn[nH]c2=O)CCC1
InChIInChI=1S/C8H11N3O3/c12-6(13)4-8(2-1-3-8)11-5-9-10-7(11)14/h5H,1-4H2,(H,10,14)(H,12,13)
InChIKeyDEEGXKIHQOMODJ-UHFFFAOYSA-N
XLogP-0.07
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(hydroxymethyl)cyclobutyl]-1H-1,2,4-triazol-5-one
CID 107410821
1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cycloheptane-1-carboxylic acid
CID 107410412
2-[1-(3,5-dioxomorpholin-4-yl)cyclopentyl]acetic acid
CID 64701542
4-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-1,2,4-triazol-5-one
CID 107410808
4-[[1-(hydroxymethyl)cyclopropyl]methyl]-1H-1,2,4-triazol-5-one
CID 107410805
2-[1-(2,5-dioxoimidazolidin-1-yl)cyclopentyl]acetic acid
CID 107842006
4-(3-methylazetidin-3-yl)-1H-1,2,4-triazol-5-one
CID 131081055
2-[1-[5-(cyclopropylmethyl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclobutyl]acetic acid
CID 131683079
2-[1-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)cyclopentyl]acetic acid
CID 64699591
3-[1-(hydroxymethyl)cyclopentyl]-1H-imidazol-2-one
CID 103124667
2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclopentane-1-carboxylic acid
CID 107410357
2-[1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclopentyl]acetic acid
CID 64835528

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutyl]acetic acid?
The IUPAC name of 2-[1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutyl]acetic acid (CID 107410375) is 2-[1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutyl]acetic acid is O=C(O)CC1(n2cn[nH]c2=O)CCC1.
What is the InChIKey of 2-[1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutyl]acetic acid?
The InChIKey is DEEGXKIHQOMODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c12-6(13)4-8(2-1-3-8)11-5-9-10-7(11)14/h5H,1-4H2,(H,10,14)(H,12,13).
What are the key properties of 2-[1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutyl]acetic acid?
2-[1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutyl]acetic acid has a molecular weight of 197.19 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutyl]acetic acid is sourced from PubChem (CID 107410375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).