1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid

C9H8N4O3 — CID 79309642

IUPAC1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid
SMILESC#CC(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C9H8N4O3/c1-2-8(14)12-3-6(4-12)13-5-7(9(15)16)10-11-13/h1,5-6H,3-4H2,(H,15,16)
InChIKeyMDNRJUGIQODZQD-UHFFFAOYSA-N
MW220.19 g/mol
LogP-1.01
Rot. Bonds2

About 1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid

1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid (PubChem CID 79309642) has the molecular formula C9H8N4O3 and a molecular weight of 220.19 g/mol. Its IUPAC name is 1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid
PubChem CID79309642
Molecular FormulaC9H8N4O3
Molecular Weight220.19 g/mol
Exact Mass220.06
IUPAC Name1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid
SMILESC#CC(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C9H8N4O3/c1-2-8(14)12-3-6(4-12)13-5-7(9(15)16)10-11-13/h1,5-6H,3-4H2,(H,15,16)
InChIKeyMDNRJUGIQODZQD-UHFFFAOYSA-N
XLogP-1.01
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[2-(prop-2-ynylamino)acetyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79312145
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-methylpiperidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310630
1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311077
1-[1-(4-aminopiperidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311493
1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309678
1-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)triazole-4-carboxylic acid
CID 79312190
1-[1-(2-piperidin-1-ylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311767
1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79312333
1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311252
1-[1-(methylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 114806601

Frequently Asked Questions

What is the IUPAC name of 1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid (CID 79309642) is 1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid is C#CC(=O)N1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid?
The InChIKey is MDNRJUGIQODZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3/c1-2-8(14)12-3-6(4-12)13-5-7(9(15)16)10-11-13/h1,5-6H,3-4H2,(H,15,16).
What are the key properties of 1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid?
1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid has a molecular weight of 220.19 g/mol, XLogP of -1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 79309642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).