2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)acetic acid

C7H11N3O3 — CID 136966031

IUPAC2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)acetic acid
SMILESCC(C)n1nc(CC(=O)O)[nH]c1=O
InChIInChI=1S/C7H11N3O3/c1-4(2)10-7(13)8-5(9-10)3-6(11)12/h4H,3H2,1-2H3,(H,11,12)(H,8,9,13)
InChIKeyUKTBFCRHMYQFJX-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.22
Rot. Bonds3

About 2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)acetic acid

2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)acetic acid (PubChem CID 136966031) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)acetic acid
PubChem CID136966031
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)acetic acid
SMILESCC(C)n1nc(CC(=O)O)[nH]c1=O
InChIInChI=1S/C7H11N3O3/c1-4(2)10-7(13)8-5(9-10)3-6(11)12/h4H,3H2,1-2H3,(H,11,12)(H,8,9,13)
InChIKeyUKTBFCRHMYQFJX-UHFFFAOYSA-N
XLogP-0.22
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136965956
3-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)propanoic acid
CID 136313192
3-(3-ethyl-5-oxo-4H-1,2,4-triazol-1-yl)propanoic acid
CID 136313218
3-(3-cyclopropyl-5-oxo-4H-1,2,4-triazol-1-yl)propanoic acid
CID 136313246
3-(5-oxo-3-propan-2-yl-4H-1,2,4-triazol-1-yl)propanoic acid
CID 136313252
3-(3-tert-butyl-5-oxo-4H-1,2,4-triazol-1-yl)propanoic acid
CID 136313288
2-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136965978
5-(2-hydroxyethyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136965982
2-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136966019
3-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136966030
2-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136982050
3-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136982062

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)acetic acid?
The IUPAC name of 2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)acetic acid (CID 136966031) is 2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)acetic acid.
What is the SMILES notation for 2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)acetic acid?
The canonical SMILES for 2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)acetic acid is CC(C)n1nc(CC(=O)O)[nH]c1=O.
What is the InChIKey of 2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)acetic acid?
The InChIKey is UKTBFCRHMYQFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-4(2)10-7(13)8-5(9-10)3-6(11)12/h4H,3H2,1-2H3,(H,11,12)(H,8,9,13).
What are the key properties of 2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)acetic acid?
2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)acetic acid has a molecular weight of 185.18 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)acetic acid is sourced from PubChem (CID 136966031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).