1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid

C13H20N4O3 — CID 79309145

IUPAC1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid
SMILESCCCCCCC(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C13H20N4O3/c1-2-3-4-5-6-12(18)16-7-10(8-16)17-9-11(13(19)20)14-15-17/h9-10H,2-8H2,1H3,(H,19,20)
InChIKeyAJHLZINIDQJNFG-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.33
Rot. Bonds7

About 1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid

1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid (PubChem CID 79309145) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid
PubChem CID79309145
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid
SMILESCCCCCCC(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C13H20N4O3/c1-2-3-4-5-6-12(18)16-7-10(8-16)17-9-11(13(19)20)14-15-17/h9-10H,2-8H2,1H3,(H,19,20)
InChIKeyAJHLZINIDQJNFG-UHFFFAOYSA-N
XLogP1.33
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309450
1-[1-[3-(ethylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311071
1-[1-(3-cyclopentylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 75356198
1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309678
1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311252
1-[1-[propan-2-yl(propyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79309397
1-[1-[3-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79309123
1-[1-(2-methylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308885
1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311104
1-[1-[2-(prop-2-ynylamino)acetyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79312145
1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 106330658
1-[1-[2-(1-aminocyclopentyl)acetyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311906

Frequently Asked Questions

What is the IUPAC name of 1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid (CID 79309145) is 1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid is CCCCCCC(=O)N1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid?
The InChIKey is AJHLZINIDQJNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-2-3-4-5-6-12(18)16-7-10(8-16)17-9-11(13(19)20)14-15-17/h9-10H,2-8H2,1H3,(H,19,20).
What are the key properties of 1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid?
1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 79309145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).