3-chloro-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C9H8ClFN4O2S — CID 54883152

IUPAC3-chloro-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ncn[nH]1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H8ClFN4O2S/c10-7-3-6(1-2-8(7)11)18(16,17)14-4-9-12-5-13-15-9/h1-3,5,14H,4H2,(H,12,13,15)
InChIKeyUWHFNOOOONPSDJ-UHFFFAOYSA-N
MW290.71 g/mol
LogP1.08
Rot. Bonds4

About 3-chloro-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

3-chloro-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 54883152) has the molecular formula C9H8ClFN4O2S and a molecular weight of 290.71 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID54883152
Molecular FormulaC9H8ClFN4O2S
Molecular Weight290.71 g/mol
Exact Mass290.00
IUPAC Name3-chloro-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ncn[nH]1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H8ClFN4O2S/c10-7-3-6(1-2-8(7)11)18(16,17)14-4-9-12-5-13-15-9/h1-3,5,14H,4H2,(H,12,13,15)
InChIKeyUWHFNOOOONPSDJ-UHFFFAOYSA-N
XLogP1.08
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(1R)-1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzenesulfonamide
CID 57699087
4-Chloro-N-[2-(3,5-dimethyl-[1,2,4]triazol-1-yl)-propyl]-benzenesulfonamide
CID 6499828
4-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64529715
2-chloro-6-fluoro-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 75478589
3-chloro-5-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 100637321
5-chloro-N-[(1R)-1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)ethyl]-2-fluorobenzenesulfonamide
CID 57699157
3-chloro-N-[(1R)-1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)ethyl]-2-fluorobenzenesulfonamide
CID 57699327
2-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 35387035
3-chloro-4-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide
CID 45817089
4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide
CID 47064985
4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 47158420
3-chloro-2-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide
CID 47203412

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 54883152) is 3-chloro-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is O=S(=O)(NCc1ncn[nH]1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is UWHFNOOOONPSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN4O2S/c10-7-3-6(1-2-8(7)11)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 3-chloro-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
3-chloro-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 290.71 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 54883152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).