2-bromo-6-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C10H10BrFN4O2S — CID 71970293

IUPAC2-bromo-6-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1ncnc1CNS(=O)(=O)c1c(F)cccc1Br
InChIInChI=1S/C10H10BrFN4O2S/c1-16-9(13-6-14-16)5-15-19(17,18)10-7(11)3-2-4-8(10)12/h2-4,6,15H,5H2,1H3
InChIKeyKEQVXYYMNAFOMZ-UHFFFAOYSA-N
MW349.19 g/mol
LogP1.20
Rot. Bonds4

About 2-bromo-6-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

2-bromo-6-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 71970293) has the molecular formula C10H10BrFN4O2S and a molecular weight of 349.19 g/mol. Its IUPAC name is 2-bromo-6-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-6-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID71970293
Molecular FormulaC10H10BrFN4O2S
Molecular Weight349.19 g/mol
Exact Mass347.97
IUPAC Name2-bromo-6-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1ncnc1CNS(=O)(=O)c1c(F)cccc1Br
InChIInChI=1S/C10H10BrFN4O2S/c1-16-9(13-6-14-16)5-15-19(17,18)10-7(11)3-2-4-8(10)12/h2-4,6,15H,5H2,1H3
InChIKeyKEQVXYYMNAFOMZ-UHFFFAOYSA-N
XLogP1.20
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-6-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 71970293) is 2-bromo-6-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-6-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-6-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cn1ncnc1CNS(=O)(=O)c1c(F)cccc1Br.
What is the InChIKey of 2-bromo-6-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is KEQVXYYMNAFOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN4O2S/c1-16-9(13-6-14-16)5-15-19(17,18)10-7(11)3-2-4-8(10)12/h2-4,6,15H,5H2,1H3.
What are the key properties of 2-bromo-6-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
2-bromo-6-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 349.19 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 71970293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).