[1-(benzenesulfonyl)indol-2-yl]-(3,5-dibromo-1,2,4-triazol-1-yl)methanone

C17H10Br2N4O3S — CID 175588444

IUPAC[1-(benzenesulfonyl)indol-2-yl]-(3,5-dibromo-1,2,4-triazol-1-yl)methanone
SMILESO=C(c1cc2ccccc2n1S(=O)(=O)c1ccccc1)n1nc(Br)nc1Br
InChIInChI=1S/C17H10Br2N4O3S/c18-16-20-17(19)22(21-16)15(24)14-10-11-6-4-5-9-13(11)23(14)27(25,26)12-7-2-1-3-8-12/h1-10H
InChIKeyPHNJSKGVGQMHLT-UHFFFAOYSA-N
MW510.17 g/mol
LogP3.68
Rot. Bonds3

About [1-(benzenesulfonyl)indol-2-yl]-(3,5-dibromo-1,2,4-triazol-1-yl)methanone

[1-(benzenesulfonyl)indol-2-yl]-(3,5-dibromo-1,2,4-triazol-1-yl)methanone (PubChem CID 175588444) has the molecular formula C17H10Br2N4O3S and a molecular weight of 510.17 g/mol. Its IUPAC name is [1-(benzenesulfonyl)indol-2-yl]-(3,5-dibromo-1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)indol-2-yl]-(3,5-dibromo-1,2,4-triazol-1-yl)methanone
PubChem CID175588444
Molecular FormulaC17H10Br2N4O3S
Molecular Weight510.17 g/mol
Exact Mass507.88
IUPAC Name[1-(benzenesulfonyl)indol-2-yl]-(3,5-dibromo-1,2,4-triazol-1-yl)methanone
SMILESO=C(c1cc2ccccc2n1S(=O)(=O)c1ccccc1)n1nc(Br)nc1Br
InChIInChI=1S/C17H10Br2N4O3S/c18-16-20-17(19)22(21-16)15(24)14-10-11-6-4-5-9-13(11)23(14)27(25,26)12-7-2-1-3-8-12/h1-10H
InChIKeyPHNJSKGVGQMHLT-UHFFFAOYSA-N
XLogP3.68
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.17
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)indol-2-yl]-(3,5-dibromo-1,2,4-triazol-1-yl)methanone?
The IUPAC name of [1-(benzenesulfonyl)indol-2-yl]-(3,5-dibromo-1,2,4-triazol-1-yl)methanone (CID 175588444) is [1-(benzenesulfonyl)indol-2-yl]-(3,5-dibromo-1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [1-(benzenesulfonyl)indol-2-yl]-(3,5-dibromo-1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [1-(benzenesulfonyl)indol-2-yl]-(3,5-dibromo-1,2,4-triazol-1-yl)methanone is O=C(c1cc2ccccc2n1S(=O)(=O)c1ccccc1)n1nc(Br)nc1Br.
What is the InChIKey of [1-(benzenesulfonyl)indol-2-yl]-(3,5-dibromo-1,2,4-triazol-1-yl)methanone?
The InChIKey is PHNJSKGVGQMHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Br2N4O3S/c18-16-20-17(19)22(21-16)15(24)14-10-11-6-4-5-9-13(11)23(14)27(25,26)12-7-2-1-3-8-12/h1-10H.
What are the key properties of [1-(benzenesulfonyl)indol-2-yl]-(3,5-dibromo-1,2,4-triazol-1-yl)methanone?
[1-(benzenesulfonyl)indol-2-yl]-(3,5-dibromo-1,2,4-triazol-1-yl)methanone has a molecular weight of 510.17 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)indol-2-yl]-(3,5-dibromo-1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 175588444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).