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

C9H8ClFN4O2S — CID 54883305

IUPAC4-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ncn[nH]1)c1ccc(Cl)cc1F
InChIInChI=1S/C9H8ClFN4O2S/c10-6-1-2-8(7(11)3-6)18(16,17)14-4-9-12-5-13-15-9/h1-3,5,14H,4H2,(H,12,13,15)
InChIKeyACAIUDANRSMMDV-UHFFFAOYSA-N
MW290.71 g/mol
LogP1.08
Rot. Bonds4

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

4-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 54883305) has the molecular formula C9H8ClFN4O2S and a molecular weight of 290.71 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID54883305
Molecular FormulaC9H8ClFN4O2S
Molecular Weight290.71 g/mol
Exact Mass290.00
IUPAC Name4-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ncn[nH]1)c1ccc(Cl)cc1F
InChIInChI=1S/C9H8ClFN4O2S/c10-6-1-2-8(7(11)3-6)18(16,17)14-4-9-12-5-13-15-9/h1-3,5,14H,4H2,(H,12,13,15)
InChIKeyACAIUDANRSMMDV-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

4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 118729159
4-chloro-N-[1-(4,5-diethyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 118729162
4-chloro-N-[(1R)-1-(4,5-diethyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 118729163
4-Chloro-N-[2-(3,5-dimethyl-[1,2,4]triazol-1-yl)-propyl]-benzenesulfonamide
CID 6499828
4-Chloro-N-(2-[1,2,4]triazol-1-yl-propyl)-benzenesulfonamide
CID 6499841
4-chloro-N-[(1S)-1-(4,5-diethyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 118729164
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
4-chloro-N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 24949737
4-chloro-N-[(1R)-1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)ethyl]-2-fluorobenzenesulfonamide
CID 57699100
4-chloro-N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 59438730

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 54883305) is 4-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is O=S(=O)(NCc1ncn[nH]1)c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is ACAIUDANRSMMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN4O2S/c10-6-1-2-8(7(11)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 4-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
4-chloro-2-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 4-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 54883305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).