4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide

C20H16N4O4S — CID 137119525

IUPAC4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
InChIInChI=1S/C20H16N4O4S/c21-29(27,28)14-11-9-13(10-12-14)24-20(16-6-2-4-8-18(16)26)22-19(23-24)15-5-1-3-7-17(15)25/h1-12,25-26H,(H2,21,27,28)
InChIKeyBYRYHMHOVAQOOO-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.66
Rot. Bonds4

About 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide

4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide (PubChem CID 137119525) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide
PubChem CID137119525
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
InChIInChI=1S/C20H16N4O4S/c21-29(27,28)14-11-9-13(10-12-14)24-20(16-6-2-4-8-18(16)26)22-19(23-24)15-5-1-3-7-17(15)25/h1-12,25-26H,(H2,21,27,28)
InChIKeyBYRYHMHOVAQOOO-UHFFFAOYSA-N
XLogP2.66
TPSA131.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide (CID 137119525) is 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1.
What is the InChIKey of 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The InChIKey is BYRYHMHOVAQOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c21-29(27,28)14-11-9-13(10-12-14)24-20(16-6-2-4-8-18(16)26)22-19(23-24)15-5-1-3-7-17(15)25/h1-12,25-26H,(H2,21,27,28).
What are the key properties of 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide has a molecular weight of 408.44 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 137119525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).