3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid

C14H16N4O4S — CID 166395287

IUPAC3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(S(=O)(=O)NCc2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C14H16N4O4S/c19-14(20)10-6-11(7-10)23(21,22)15-8-12-16-13(18-17-12)9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,19,20)(H,16,17,18)
InChIKeyXHHMKPHYEFTFKW-UHFFFAOYSA-N
MW336.37 g/mol
LogP0.75
Rot. Bonds6

About 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid

3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid (PubChem CID 166395287) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid
PubChem CID166395287
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(S(=O)(=O)NCc2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C14H16N4O4S/c19-14(20)10-6-11(7-10)23(21,22)15-8-12-16-13(18-17-12)9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,19,20)(H,16,17,18)
InChIKeyXHHMKPHYEFTFKW-UHFFFAOYSA-N
XLogP0.75
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid (CID 166395287) is 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid is O=C(O)C1CC(S(=O)(=O)NCc2nc(-c3ccccc3)n[nH]2)C1.
What is the InChIKey of 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is XHHMKPHYEFTFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c19-14(20)10-6-11(7-10)23(21,22)15-8-12-16-13(18-17-12)9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,19,20)(H,16,17,18).
What are the key properties of 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid?
3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 336.37 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 166395287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).