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

C9H15N5O2 — CID 79309694

IUPAC1-[1-(3-aminopropyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESNCCCN1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C9H15N5O2/c10-2-1-3-13-4-7(5-13)14-6-8(9(15)16)11-12-14/h6-7H,1-5,10H2,(H,15,16)
InChIKeyCPUHVCZQXPUAKW-UHFFFAOYSA-N
MW225.25 g/mol
LogP-0.82
Rot. Bonds5

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

1-[1-(3-aminopropyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79309694) has the molecular formula C9H15N5O2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 1-[1-(3-aminopropyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-aminopropyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79309694
Molecular FormulaC9H15N5O2
Molecular Weight225.25 g/mol
Exact Mass225.12
IUPAC Name1-[1-(3-aminopropyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESNCCCN1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C9H15N5O2/c10-2-1-3-13-4-7(5-13)14-6-8(9(15)16)11-12-14/h6-7H,1-5,10H2,(H,15,16)
InChIKeyCPUHVCZQXPUAKW-UHFFFAOYSA-N
XLogP-0.82
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309450
1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311135
1-[1-(2-piperidin-1-ylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311767
1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311999
1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 106454766
1-[1-(2-propan-2-yloxyethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309451
1-[1-[2-(1-methylpiperidin-2-yl)ethyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79310159
1-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)triazole-4-carboxylic acid
CID 79312190
1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79310197
1-[1-[2-(ethylamino)-2-oxoethyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311995
1-[1-[2-oxo-2-(propan-2-ylamino)ethyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79309455
1-[1-[2-(methoxycarbonylamino)-2-oxoethyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79310941

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-aminopropyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(3-aminopropyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79309694) is 1-[1-(3-aminopropyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3-aminopropyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(3-aminopropyl)azetidin-3-yl]triazole-4-carboxylic acid is NCCCN1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[1-(3-aminopropyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is CPUHVCZQXPUAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2/c10-2-1-3-13-4-7(5-13)14-6-8(9(15)16)11-12-14/h6-7H,1-5,10H2,(H,15,16).
What are the key properties of 1-[1-(3-aminopropyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(3-aminopropyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 225.25 g/mol, XLogP of -0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-aminopropyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79309694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).