1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclopentane-1-carboxylic acid

C9H13N3O3 — CID 107410408

IUPAC1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cn2cn[nH]c2=O)CCCC1
InChIInChI=1S/C9H13N3O3/c13-7(14)9(3-1-2-4-9)5-12-6-10-11-8(12)15/h6H,1-5H2,(H,11,15)(H,13,14)
InChIKeyQXOCDZRUMHBDIX-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.22
Rot. Bonds3

About 1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclopentane-1-carboxylic acid

1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 107410408) 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)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclopentane-1-carboxylic acid
PubChem CID107410408
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cn2cn[nH]c2=O)CCCC1
InChIInChI=1S/C9H13N3O3/c13-7(14)9(3-1-2-4-9)5-12-6-10-11-8(12)15/h6H,1-5H2,(H,11,15)(H,13,14)
InChIKeyQXOCDZRUMHBDIX-UHFFFAOYSA-N
XLogP0.22
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclopentane-1-carboxylic acid (CID 107410408) is 1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclopentane-1-carboxylic acid is O=C(O)C1(Cn2cn[nH]c2=O)CCCC1.
What is the InChIKey of 1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is QXOCDZRUMHBDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c13-7(14)9(3-1-2-4-9)5-12-6-10-11-8(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)methyl]cyclopentane-1-carboxylic acid?
1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 211.22 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 1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 107410408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).