5-bromo-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide

C13H10BrFN4O2S2 — CID 22771705

IUPAC5-bromo-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ncn(Cc2ccccc2F)n1)c1ccc(Br)s1
InChIInChI=1S/C13H10BrFN4O2S2/c14-11-5-6-12(22-11)23(20,21)18-13-16-8-19(17-13)7-9-3-1-2-4-10(9)15/h1-6,8H,7H2,(H,17,18)
InChIKeyRIJATFAUFJBKQE-UHFFFAOYSA-N
MW417.29 g/mol
LogP3.09
Rot. Bonds5

About 5-bromo-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide

5-bromo-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide (PubChem CID 22771705) has the molecular formula C13H10BrFN4O2S2 and a molecular weight of 417.29 g/mol. Its IUPAC name is 5-bromo-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide
PubChem CID22771705
Molecular FormulaC13H10BrFN4O2S2
Molecular Weight417.29 g/mol
Exact Mass415.94
IUPAC Name5-bromo-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ncn(Cc2ccccc2F)n1)c1ccc(Br)s1
InChIInChI=1S/C13H10BrFN4O2S2/c14-11-5-6-12(22-11)23(20,21)18-13-16-8-19(17-13)7-9-3-1-2-4-10(9)15/h1-6,8H,7H2,(H,17,18)
InChIKeyRIJATFAUFJBKQE-UHFFFAOYSA-N
XLogP3.09
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide (CID 22771705) is 5-bromo-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide is O=S(=O)(Nc1ncn(Cc2ccccc2F)n1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is RIJATFAUFJBKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN4O2S2/c14-11-5-6-12(22-11)23(20,21)18-13-16-8-19(17-13)7-9-3-1-2-4-10(9)15/h1-6,8H,7H2,(H,17,18).
What are the key properties of 5-bromo-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide?
5-bromo-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 417.29 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 22771705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).