2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C9H8F2N4O2S — CID 54883734

IUPAC2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ncn[nH]1)c1cc(F)ccc1F
InChIInChI=1S/C9H8F2N4O2S/c10-6-1-2-7(11)8(3-6)18(16,17)14-4-9-12-5-13-15-9/h1-3,5,14H,4H2,(H,12,13,15)
InChIKeyYOYGRRXMLMKRMS-UHFFFAOYSA-N
MW274.25 g/mol
LogP0.56
Rot. Bonds4

About 2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 54883734) has the molecular formula C9H8F2N4O2S and a molecular weight of 274.25 g/mol. Its IUPAC name is 2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID54883734
Molecular FormulaC9H8F2N4O2S
Molecular Weight274.25 g/mol
Exact Mass274.03
IUPAC Name2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ncn[nH]1)c1cc(F)ccc1F
InChIInChI=1S/C9H8F2N4O2S/c10-6-1-2-7(11)8(3-6)18(16,17)14-4-9-12-5-13-15-9/h1-3,5,14H,4H2,(H,12,13,15)
InChIKeyYOYGRRXMLMKRMS-UHFFFAOYSA-N
XLogP0.56
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883353
4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013479
2,5-difluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 19680619
2-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 81245663
2-amino-4-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64518578
5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517233
4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 60983705
4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013328
2-amino-4-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64518565
2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61113449
4-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 60982560
3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883492

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 54883734) is 2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is O=S(=O)(NCc1ncn[nH]1)c1cc(F)ccc1F.
What is the InChIKey of 2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is YOYGRRXMLMKRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4O2S/c10-6-1-2-7(11)8(3-6)18(16,17)14-4-9-12-5-13-15-9/h1-3,5,14H,4H2,(H,12,13,15).
What are the key properties of 2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 274.25 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 54883734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).