1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid

C13H22N4O2 — CID 79316563

IUPAC1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCC(C)CCC(C)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C13H22N4O2/c1-9(2)4-5-10(3)16-6-11(7-16)17-8-12(13(18)19)14-15-17/h8-11H,4-7H2,1-3H3,(H,18,19)
InChIKeyLZISNPQGXHFSPR-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.66
Rot. Bonds6

About 1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid

1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79316563) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79316563
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCC(C)CCC(C)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C13H22N4O2/c1-9(2)4-5-10(3)16-6-11(7-16)17-8-12(13(18)19)14-15-17/h8-11H,4-7H2,1-3H3,(H,18,19)
InChIKeyLZISNPQGXHFSPR-UHFFFAOYSA-N
XLogP1.66
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(1-amino-1-oxobutan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310444
1-[1-(2-methylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308885
1-[1-(2-propan-2-yloxyethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309451
1-[1-[2-oxo-2-(propan-2-ylamino)ethyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79309455
1-[1-(1-thiophen-2-ylpropyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79316642
1-[1-(2-piperidin-1-ylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311767
1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311070
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-pentylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309450
1-[1-[1-(furan-2-yl)propyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79316721
1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311104

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79316563) is 1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid is CC(C)CCC(C)N1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is LZISNPQGXHFSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-9(2)4-5-10(3)16-6-11(7-16)17-8-12(13(18)19)14-15-17/h8-11H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79316563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).