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

C9H15N5O4S — CID 114806600

IUPAC1-[1-(propylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCCNS(=O)(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C9H15N5O4S/c1-2-3-10-19(17,18)13-4-7(5-13)14-6-8(9(15)16)11-12-14/h6-7,10H,2-5H2,1H3,(H,15,16)
InChIKeyYDTIYFDHLINXMK-UHFFFAOYSA-N
MW289.32 g/mol
LogP-0.92
Rot. Bonds6

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

1-[1-(propylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 114806600) has the molecular formula C9H15N5O4S and a molecular weight of 289.32 g/mol. Its IUPAC name is 1-[1-(propylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(propylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID114806600
Molecular FormulaC9H15N5O4S
Molecular Weight289.32 g/mol
Exact Mass289.08
IUPAC Name1-[1-(propylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCCNS(=O)(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C9H15N5O4S/c1-2-3-10-19(17,18)13-4-7(5-13)14-6-8(9(15)16)11-12-14/h6-7,10H,2-5H2,1H3,(H,15,16)
InChIKeyYDTIYFDHLINXMK-UHFFFAOYSA-N
XLogP-0.92
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(methylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 114806601
1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309450
1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311999
1-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)triazole-4-carboxylic acid
CID 79312190
1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid
CID 129494797
1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311135
1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 106454766
1-[1-[propan-2-yl(propyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79309397
1-[1-(2-methoxyethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79312191
1-[1-[3-(ethylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311071
1-[1-[2-(ethylamino)-2-oxoethyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311995
1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309678

Frequently Asked Questions

What is the IUPAC name of 1-[1-(propylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(propylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 114806600) is 1-[1-(propylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(propylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(propylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid is CCCNS(=O)(=O)N1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[1-(propylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is YDTIYFDHLINXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O4S/c1-2-3-10-19(17,18)13-4-7(5-13)14-6-8(9(15)16)11-12-14/h6-7,10H,2-5H2,1H3,(H,15,16).
What are the key properties of 1-[1-(propylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(propylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 289.32 g/mol, XLogP of -0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(propylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 114806600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).