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

C9H8ClFN4O2S — CID 105400445

IUPAC2-chloro-5-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2cc(F)ccc2Cl)n[nH]1
InChIInChI=1S/C9H8ClFN4O2S/c1-5-12-9(14-13-5)15-18(16,17)8-4-6(11)2-3-7(8)10/h2-4H,1H3,(H2,12,13,14,15)
InChIKeyVTSDDSRXZMBSQE-UHFFFAOYSA-N
MW290.71 g/mol
LogP1.71
Rot. Bonds3

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

2-chloro-5-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide (PubChem CID 105400445) has the molecular formula C9H8ClFN4O2S and a molecular weight of 290.71 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
PubChem CID105400445
Molecular FormulaC9H8ClFN4O2S
Molecular Weight290.71 g/mol
Exact Mass290.00
IUPAC Name2-chloro-5-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2cc(F)ccc2Cl)n[nH]1
InChIInChI=1S/C9H8ClFN4O2S/c1-5-12-9(14-13-5)15-18(16,17)8-4-6(11)2-3-7(8)10/h2-4H,1H3,(H2,12,13,14,15)
InChIKeyVTSDDSRXZMBSQE-UHFFFAOYSA-N
XLogP1.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide (CID 105400445) is 2-chloro-5-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide is Cc1nc(NS(=O)(=O)c2cc(F)ccc2Cl)n[nH]1.
What is the InChIKey of 2-chloro-5-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The InChIKey is VTSDDSRXZMBSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN4O2S/c1-5-12-9(14-13-5)15-18(16,17)8-4-6(11)2-3-7(8)10/h2-4H,1H3,(H2,12,13,14,15).
What are the key properties of 2-chloro-5-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
2-chloro-5-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide has a molecular weight of 290.71 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 105400445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).