1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopropane-1-carboxylic acid

C6H7N3O3 — CID 107410354

IUPAC1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(n2cn[nH]c2=O)CC1
InChIInChI=1S/C6H7N3O3/c10-4(11)6(1-2-6)9-3-7-8-5(9)12/h3H,1-2H2,(H,8,12)(H,10,11)
InChIKeyIESVHXJRZGNPAC-UHFFFAOYSA-N
MW169.14 g/mol
LogP-0.85
Rot. Bonds2

About 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopropane-1-carboxylic acid

1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopropane-1-carboxylic acid (PubChem CID 107410354) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopropane-1-carboxylic acid
PubChem CID107410354
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Name1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(n2cn[nH]c2=O)CC1
InChIInChI=1S/C6H7N3O3/c10-4(11)6(1-2-6)9-3-7-8-5(9)12/h3H,1-2H2,(H,8,12)(H,10,11)
InChIKeyIESVHXJRZGNPAC-UHFFFAOYSA-N
XLogP-0.85
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410220
2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410257
2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410280
2-cyclopropyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid
CID 107410298
2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410373
2-ethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410374
1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutane-1-carboxylic acid
CID 107410388

Frequently Asked Questions

What is the IUPAC name of 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopropane-1-carboxylic acid (CID 107410354) is 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopropane-1-carboxylic acid is O=C(O)C1(n2cn[nH]c2=O)CC1.
What is the InChIKey of 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopropane-1-carboxylic acid?
The InChIKey is IESVHXJRZGNPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3/c10-4(11)6(1-2-6)9-3-7-8-5(9)12/h3H,1-2H2,(H,8,12)(H,10,11).
What are the key properties of 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopropane-1-carboxylic acid?
1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopropane-1-carboxylic acid has a molecular weight of 169.14 g/mol, XLogP of -0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 107410354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).