3-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide

C9H9FN4O2S2 — CID 25048077

IUPAC3-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)c2cccc(F)c2)n1
InChIInChI=1S/C9H9FN4O2S2/c1-17-9-11-8(12-13-9)14-18(15,16)7-4-2-3-6(10)5-7/h2-5H,1H3,(H2,11,12,13,14)
InChIKeyYLDUUNSBOSIOEE-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.47
Rot. Bonds4

About 3-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide

3-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 25048077) has the molecular formula C9H9FN4O2S2 and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID25048077
Molecular FormulaC9H9FN4O2S2
Molecular Weight288.33 g/mol
Exact Mass288.02
IUPAC Name3-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)c2cccc(F)c2)n1
InChIInChI=1S/C9H9FN4O2S2/c1-17-9-11-8(12-13-9)14-18(15,16)7-4-2-3-6(10)5-7/h2-5H,1H3,(H2,11,12,13,14)
InChIKeyYLDUUNSBOSIOEE-UHFFFAOYSA-N
XLogP1.47
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

CID 13772883
CID 13772883
CID 2805442
CID 2805442
CID 8010811
CID 8010811
CID 4243591
CID 4243591
CID 8024900
CID 8024900
CID 72126338
CID 72126338
CID 60384037
CID 60384037
CID 3425929
CID 3425929
CID 3835211
CID 3835211
CID 3857522
CID 3857522
CID 3863299
CID 3863299
CID 3870708
CID 3870708

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 25048077) is 3-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide is CSc1n[nH]c(NS(=O)(=O)c2cccc(F)c2)n1.
What is the InChIKey of 3-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is YLDUUNSBOSIOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4O2S2/c1-17-9-11-8(12-13-9)14-18(15,16)7-4-2-3-6(10)5-7/h2-5H,1H3,(H2,11,12,13,14).
What are the key properties of 3-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
3-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 288.33 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 25048077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).