[3-fluoro-4-[4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]triazol-1-yl]but-2-enyl]carbamic acid

C15H18FN5O5S — CID 166692261

IUPAC[3-fluoro-4-[4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]triazol-1-yl]but-2-enyl]carbamic acid
SMILESCNS(=O)(=O)c1ccc(C(O)c2cn(CC(F)=CCNC(=O)O)nn2)cc1
InChIInChI=1S/C15H18FN5O5S/c1-17-27(25,26)12-4-2-10(3-5-12)14(22)13-9-21(20-19-13)8-11(16)6-7-18-15(23)24/h2-6,9,14,17-18,22H,7-8H2,1H3,(H,23,24)
InChIKeyYFMRUGKNRFBKNH-UHFFFAOYSA-N
MW399.40 g/mol
LogP0.39
Rot. Bonds8

About [3-fluoro-4-[4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]triazol-1-yl]but-2-enyl]carbamic acid

[3-fluoro-4-[4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]triazol-1-yl]but-2-enyl]carbamic acid (PubChem CID 166692261) has the molecular formula C15H18FN5O5S and a molecular weight of 399.40 g/mol. Its IUPAC name is [3-fluoro-4-[4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]triazol-1-yl]but-2-enyl]carbamic acid.

Molecular Properties

Compound Name[3-fluoro-4-[4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]triazol-1-yl]but-2-enyl]carbamic acid
PubChem CID166692261
Molecular FormulaC15H18FN5O5S
Molecular Weight399.40 g/mol
Exact Mass399.10
IUPAC Name[3-fluoro-4-[4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]triazol-1-yl]but-2-enyl]carbamic acid
SMILESCNS(=O)(=O)c1ccc(C(O)c2cn(CC(F)=CCNC(=O)O)nn2)cc1
InChIInChI=1S/C15H18FN5O5S/c1-17-27(25,26)12-4-2-10(3-5-12)14(22)13-9-21(20-19-13)8-11(16)6-7-18-15(23)24/h2-6,9,14,17-18,22H,7-8H2,1H3,(H,23,24)
InChIKeyYFMRUGKNRFBKNH-UHFFFAOYSA-N
XLogP0.39
TPSA146.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [3-fluoro-4-[4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]triazol-1-yl]but-2-enyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]triazol-1-yl]but-2-enyl]carbamic acid?
The IUPAC name of [3-fluoro-4-[4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]triazol-1-yl]but-2-enyl]carbamic acid (CID 166692261) is [3-fluoro-4-[4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]triazol-1-yl]but-2-enyl]carbamic acid.
What is the SMILES notation for [3-fluoro-4-[4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]triazol-1-yl]but-2-enyl]carbamic acid?
The canonical SMILES for [3-fluoro-4-[4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]triazol-1-yl]but-2-enyl]carbamic acid is CNS(=O)(=O)c1ccc(C(O)c2cn(CC(F)=CCNC(=O)O)nn2)cc1.
What is the InChIKey of [3-fluoro-4-[4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]triazol-1-yl]but-2-enyl]carbamic acid?
The InChIKey is YFMRUGKNRFBKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O5S/c1-17-27(25,26)12-4-2-10(3-5-12)14(22)13-9-21(20-19-13)8-11(16)6-7-18-15(23)24/h2-6,9,14,17-18,22H,7-8H2,1H3,(H,23,24).
What are the key properties of [3-fluoro-4-[4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]triazol-1-yl]but-2-enyl]carbamic acid?
[3-fluoro-4-[4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]triazol-1-yl]but-2-enyl]carbamic acid has a molecular weight of 399.40 g/mol, XLogP of 0.39, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]triazol-1-yl]but-2-enyl]carbamic acid is sourced from PubChem (CID 166692261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).