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

C14H16N4O4S — CID 166395286

IUPAC2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1S(=O)(=O)NCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C14H16N4O4S/c19-14(20)10-6-7-11(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)
InChIKeyZMZXDZCUNZWMIS-UHFFFAOYSA-N
MW336.37 g/mol
LogP0.75
Rot. Bonds6

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

2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid (PubChem CID 166395286) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid
PubChem CID166395286
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1S(=O)(=O)NCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C14H16N4O4S/c19-14(20)10-6-7-11(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)
InChIKeyZMZXDZCUNZWMIS-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 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid (CID 166395286) is 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1S(=O)(=O)NCc1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is ZMZXDZCUNZWMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c19-14(20)10-6-7-11(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 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid?
2-[(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 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 166395286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).