5-[4-(4-bromophenyl)sulfonylphenyl]-4-ethyl-1,2,4-triazole-3-sulfonamide

C16H15BrN4O4S2 — CID 10434896

IUPAC5-[4-(4-bromophenyl)sulfonylphenyl]-4-ethyl-1,2,4-triazole-3-sulfonamide
SMILESCCn1c(-c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)nnc1S(N)(=O)=O
InChIInChI=1S/C16H15BrN4O4S2/c1-2-21-15(19-20-16(21)27(18,24)25)11-3-7-13(8-4-11)26(22,23)14-9-5-12(17)6-10-14/h3-10H,2H2,1H3,(H2,18,24,25)
InChIKeyOBNXJDCOZPTHML-UHFFFAOYSA-N
MW471.36 g/mol
LogP2.21
Rot. Bonds5

About 5-[4-(4-bromophenyl)sulfonylphenyl]-4-ethyl-1,2,4-triazole-3-sulfonamide

5-[4-(4-bromophenyl)sulfonylphenyl]-4-ethyl-1,2,4-triazole-3-sulfonamide (PubChem CID 10434896) has the molecular formula C16H15BrN4O4S2 and a molecular weight of 471.36 g/mol. Its IUPAC name is 5-[4-(4-bromophenyl)sulfonylphenyl]-4-ethyl-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound Name5-[4-(4-bromophenyl)sulfonylphenyl]-4-ethyl-1,2,4-triazole-3-sulfonamide
PubChem CID10434896
Molecular FormulaC16H15BrN4O4S2
Molecular Weight471.36 g/mol
Exact Mass469.97
IUPAC Name5-[4-(4-bromophenyl)sulfonylphenyl]-4-ethyl-1,2,4-triazole-3-sulfonamide
SMILESCCn1c(-c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)nnc1S(N)(=O)=O
InChIInChI=1S/C16H15BrN4O4S2/c1-2-21-15(19-20-16(21)27(18,24)25)11-3-7-13(8-4-11)26(22,23)14-9-5-12(17)6-10-14/h3-10H,2H2,1H3,(H2,18,24,25)
InChIKeyOBNXJDCOZPTHML-UHFFFAOYSA-N
XLogP2.21
TPSA125.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromophenyl)sulfonylphenyl]-4-ethyl-1,2,4-triazole-3-sulfonamide?
The IUPAC name of 5-[4-(4-bromophenyl)sulfonylphenyl]-4-ethyl-1,2,4-triazole-3-sulfonamide (CID 10434896) is 5-[4-(4-bromophenyl)sulfonylphenyl]-4-ethyl-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for 5-[4-(4-bromophenyl)sulfonylphenyl]-4-ethyl-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for 5-[4-(4-bromophenyl)sulfonylphenyl]-4-ethyl-1,2,4-triazole-3-sulfonamide is CCn1c(-c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)nnc1S(N)(=O)=O.
What is the InChIKey of 5-[4-(4-bromophenyl)sulfonylphenyl]-4-ethyl-1,2,4-triazole-3-sulfonamide?
The InChIKey is OBNXJDCOZPTHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O4S2/c1-2-21-15(19-20-16(21)27(18,24)25)11-3-7-13(8-4-11)26(22,23)14-9-5-12(17)6-10-14/h3-10H,2H2,1H3,(H2,18,24,25).
What are the key properties of 5-[4-(4-bromophenyl)sulfonylphenyl]-4-ethyl-1,2,4-triazole-3-sulfonamide?
5-[4-(4-bromophenyl)sulfonylphenyl]-4-ethyl-1,2,4-triazole-3-sulfonamide has a molecular weight of 471.36 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromophenyl)sulfonylphenyl]-4-ethyl-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 10434896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).