1-[1-[2-(prop-2-ynylamino)acetyl]azetidin-3-yl]triazole-4-carboxylic acid

C11H13N5O3 — CID 79312145

IUPAC1-[1-[2-(prop-2-ynylamino)acetyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESC#CCNCC(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H13N5O3/c1-2-3-12-4-10(17)15-5-8(6-15)16-7-9(11(18)19)13-14-16/h1,7-8,12H,3-6H2,(H,18,19)
InChIKeyVMFGJUAFJWAAID-UHFFFAOYSA-N
MW263.26 g/mol
LogP-1.42
Rot. Bonds5

About 1-[1-[2-(prop-2-ynylamino)acetyl]azetidin-3-yl]triazole-4-carboxylic acid

1-[1-[2-(prop-2-ynylamino)acetyl]azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79312145) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is 1-[1-[2-(prop-2-ynylamino)acetyl]azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-(prop-2-ynylamino)acetyl]azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79312145
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Name1-[1-[2-(prop-2-ynylamino)acetyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESC#CCNCC(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H13N5O3/c1-2-3-12-4-10(17)15-5-8(6-15)16-7-9(11(18)19)13-14-16/h1,7-8,12H,3-6H2,(H,18,19)
InChIKeyVMFGJUAFJWAAID-UHFFFAOYSA-N
XLogP-1.42
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[3-(ethylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311071
1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309642
1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311252
1-[1-(2-methylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308885
1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309145
1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309678
1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311070
1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311104
1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311077
1-[1-(3-cyclopentylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 75356198
1-[1-[2-(1-aminocyclopentyl)acetyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311906
1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 106330658

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(prop-2-ynylamino)acetyl]azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[2-(prop-2-ynylamino)acetyl]azetidin-3-yl]triazole-4-carboxylic acid (CID 79312145) is 1-[1-[2-(prop-2-ynylamino)acetyl]azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[2-(prop-2-ynylamino)acetyl]azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[2-(prop-2-ynylamino)acetyl]azetidin-3-yl]triazole-4-carboxylic acid is C#CCNCC(=O)N1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[1-[2-(prop-2-ynylamino)acetyl]azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is VMFGJUAFJWAAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3/c1-2-3-12-4-10(17)15-5-8(6-15)16-7-9(11(18)19)13-14-16/h1,7-8,12H,3-6H2,(H,18,19).
What are the key properties of 1-[1-[2-(prop-2-ynylamino)acetyl]azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-[2-(prop-2-ynylamino)acetyl]azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 263.26 g/mol, XLogP of -1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(prop-2-ynylamino)acetyl]azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79312145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).