1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid

C13H21N5O3 — CID 106330658

IUPAC1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCC(C)(CC)NC(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C13H21N5O3/c1-4-13(3,5-2)14-12(21)17-6-9(7-17)18-8-10(11(19)20)15-16-18/h8-9H,4-7H2,1-3H3,(H,14,21)(H,19,20)
InChIKeyWSXOKLIFNFTANM-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.12
Rot. Bonds5

About 1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid

1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 106330658) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID106330658
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCC(C)(CC)NC(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C13H21N5O3/c1-4-13(3,5-2)14-12(21)17-6-9(7-17)18-8-10(11(19)20)15-16-18/h8-9H,4-7H2,1-3H3,(H,14,21)(H,19,20)
InChIKeyWSXOKLIFNFTANM-UHFFFAOYSA-N
XLogP1.12
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311077
1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309678
1-[1-(2-methoxyethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79312191
1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79312333
1-[1-(cyclopentylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311935
1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311252
1-[1-[3-(ethylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311071
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-heptanoylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309145
1-[1-[(3-methylcyclopentyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 114548843
1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311070

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 106330658) is 1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid is CCC(C)(CC)NC(=O)N1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is WSXOKLIFNFTANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-4-13(3,5-2)14-12(21)17-6-9(7-17)18-8-10(11(19)20)15-16-18/h8-9H,4-7H2,1-3H3,(H,14,21)(H,19,20).
What are the key properties of 1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 106330658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).