5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide

C11H14FN5O2S — CID 64517233

IUPAC5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
SMILESNc1ccc(F)c(S(=O)(=O)NCCCc2ncn[nH]2)c1
InChIInChI=1S/C11H14FN5O2S/c12-9-4-3-8(13)6-10(9)20(18,19)16-5-1-2-11-14-7-15-17-11/h3-4,6-7,16H,1-2,5,13H2,(H,14,15,17)
InChIKeyDBHUIWDSIOTFLL-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.44
Rot. Bonds6

About 5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide

5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide (PubChem CID 64517233) has the molecular formula C11H14FN5O2S and a molecular weight of 299.33 g/mol. Its IUPAC name is 5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
PubChem CID64517233
Molecular FormulaC11H14FN5O2S
Molecular Weight299.33 g/mol
Exact Mass299.09
IUPAC Name5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
SMILESNc1ccc(F)c(S(=O)(=O)NCCCc2ncn[nH]2)c1
InChIInChI=1S/C11H14FN5O2S/c12-9-4-3-8(13)6-10(9)20(18,19)16-5-1-2-11-14-7-15-17-11/h3-4,6-7,16H,1-2,5,13H2,(H,14,15,17)
InChIKeyDBHUIWDSIOTFLL-UHFFFAOYSA-N
XLogP0.44
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64518565
2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517997
5-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1H-pyrazole-4-sulfonamide
CID 64517232
5-amino-N-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide
CID 103287111
4-amino-2,6-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 79570806
2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64531495
2,4-dibromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64531882
2-amino-4-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64518578
4-hydrazinyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-3-sulfonamide
CID 64531197
1-(3-aminophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
CID 64517241
2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883734
4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide
CID 64529596

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
The IUPAC name of 5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide (CID 64517233) is 5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
The canonical SMILES for 5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide is Nc1ccc(F)c(S(=O)(=O)NCCCc2ncn[nH]2)c1.
What is the InChIKey of 5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
The InChIKey is DBHUIWDSIOTFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN5O2S/c12-9-4-3-8(13)6-10(9)20(18,19)16-5-1-2-11-14-7-15-17-11/h3-4,6-7,16H,1-2,5,13H2,(H,14,15,17).
What are the key properties of 5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide has a molecular weight of 299.33 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 64517233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).