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

C9H13N3O3 — CID 107410283

IUPAC1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(n2cn[nH]c2=O)CCCCC1
InChIInChI=1S/C9H13N3O3/c13-7(14)9(4-2-1-3-5-9)12-6-10-11-8(12)15/h6H,1-5H2,(H,11,15)(H,13,14)
InChIKeyREZULCKSQIAMGH-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.32
Rot. Bonds2

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

1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 107410283) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
PubChem CID107410283
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(n2cn[nH]c2=O)CCCCC1
InChIInChI=1S/C9H13N3O3/c13-7(14)9(4-2-1-3-5-9)12-6-10-11-8(12)15/h6H,1-5H2,(H,11,15)(H,13,14)
InChIKeyREZULCKSQIAMGH-UHFFFAOYSA-N
XLogP0.32
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410263
2-cyclohexyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid
CID 107410276
1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopentane-1-carboxylic acid
CID 107410282
1-(5-oxo-1H-1,2,4-triazol-4-yl)cycloheptane-1-carboxylic acid
CID 107410284
4-methyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
CID 107410285
3-methyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
CID 107410286
4-ethyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
CID 107410287
3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
CID 107410303
4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]heptanoic acid
CID 107410333
2-[1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopentyl]acetic acid
CID 107410340
2-[1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexyl]acetic acid
CID 107410342
2-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
CID 107410344

Frequently Asked Questions

What is the IUPAC name of 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid (CID 107410283) is 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid is O=C(O)C1(n2cn[nH]c2=O)CCCCC1.
What is the InChIKey of 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid?
The InChIKey is REZULCKSQIAMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c13-7(14)9(4-2-1-3-5-9)12-6-10-11-8(12)15/h6H,1-5H2,(H,11,15)(H,13,14).
What are the key properties of 1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid?
1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 0.32, 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)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107410283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).