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

C12H19N5O3 — CID 79309678

IUPAC1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCC(CC)NC(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C12H19N5O3/c1-3-8(4-2)13-12(20)16-5-9(6-16)17-7-10(11(18)19)14-15-17/h7-9H,3-6H2,1-2H3,(H,13,20)(H,18,19)
InChIKeyGNFTULZDQKMUFC-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.73
Rot. Bonds5

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

1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79309678) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79309678
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCC(CC)NC(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C12H19N5O3/c1-3-8(4-2)13-12(20)16-5-9(6-16)17-7-10(11(18)19)14-15-17/h7-9H,3-6H2,1-2H3,(H,13,20)(H,18,19)
InChIKeyGNFTULZDQKMUFC-UHFFFAOYSA-N
XLogP0.73
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 106330658
1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311077
1-[1-[3-(ethylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311071
1-[1-(2-methoxyethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79312191
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-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79312333
1-[1-(1-amino-1-oxobutan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310444
1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311070
1-[1-(cyclopentylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311935
1-[1-[propan-2-yl(propyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79309397

Frequently Asked Questions

What is the IUPAC name of 1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79309678) is 1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid is CCC(CC)NC(=O)N1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is GNFTULZDQKMUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-3-8(4-2)13-12(20)16-5-9(6-16)17-7-10(11(18)19)14-15-17/h7-9H,3-6H2,1-2H3,(H,13,20)(H,18,19).
What are the key properties of 1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79309678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).