3-cyclopropyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid

C8H11N3O3 — CID 107410423

IUPAC3-cyclopropyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
SMILESO=C(O)CC(C1CC1)n1cn[nH]c1=O
InChIInChI=1S/C8H11N3O3/c12-7(13)3-6(5-1-2-5)11-4-9-10-8(11)14/h4-6H,1-3H2,(H,10,14)(H,12,13)
InChIKeyKOQQBGWFWLPYBD-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.00
Rot. Bonds4

About 3-cyclopropyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid

3-cyclopropyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid (PubChem CID 107410423) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-cyclopropyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
PubChem CID107410423
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name3-cyclopropyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
SMILESO=C(O)CC(C1CC1)n1cn[nH]c1=O
InChIInChI=1S/C8H11N3O3/c12-7(13)3-6(5-1-2-5)11-4-9-10-8(11)14/h4-6H,1-3H2,(H,10,14)(H,12,13)
InChIKeyKOQQBGWFWLPYBD-UHFFFAOYSA-N
XLogP-0.00
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid
CID 107410298
4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410331
4-ethyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410332
2-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopentane-1-carboxylic acid
CID 107410343
2-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
CID 107410344
2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid
CID 107410348
2-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid
CID 107410351
2-[1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutyl]acetic acid
CID 107410375
4-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid
CID 107410378
2-(5-oxo-1H-1,2,4-triazol-4-yl)cycloheptane-1-carboxylic acid
CID 107410379
1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclopentane-1-carboxylic acid
CID 107410408
3-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410420

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid (CID 107410423) is 3-cyclopropyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid is O=C(O)CC(C1CC1)n1cn[nH]c1=O.
What is the InChIKey of 3-cyclopropyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
The InChIKey is KOQQBGWFWLPYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c12-7(13)3-6(5-1-2-5)11-4-9-10-8(11)14/h4-6H,1-3H2,(H,10,14)(H,12,13).
What are the key properties of 3-cyclopropyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
3-cyclopropyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid has a molecular weight of 197.19 g/mol, XLogP of -0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid is sourced from PubChem (CID 107410423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).