3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzenesulfonamide

C17H18N4O5S — CID 135971875

IUPAC3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzenesulfonamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2cccc(S(N)(=O)=O)c2)c(O)cc1O
InChIInChI=1S/C17H18N4O5S/c1-9(2)12-7-13(15(23)8-14(12)22)16-19-20-17(24)21(16)10-4-3-5-11(6-10)27(18,25)26/h3-9,22-23H,1-2H3,(H,20,24)(H2,18,25,26)
InChIKeyUXNOICHCKWEGJI-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.41
Rot. Bonds4

About 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzenesulfonamide

3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzenesulfonamide (PubChem CID 135971875) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzenesulfonamide
PubChem CID135971875
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzenesulfonamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2cccc(S(N)(=O)=O)c2)c(O)cc1O
InChIInChI=1S/C17H18N4O5S/c1-9(2)12-7-13(15(23)8-14(12)22)16-19-20-17(24)21(16)10-4-3-5-11(6-10)27(18,25)26/h3-9,22-23H,1-2H3,(H,20,24)(H2,18,25,26)
InChIKeyUXNOICHCKWEGJI-UHFFFAOYSA-N
XLogP1.41
TPSA151.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzenesulfonamide?
The IUPAC name of 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzenesulfonamide (CID 135971875) is 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzenesulfonamide?
The canonical SMILES for 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzenesulfonamide is CC(C)c1cc(-c2n[nH]c(=O)n2-c2cccc(S(N)(=O)=O)c2)c(O)cc1O.
What is the InChIKey of 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzenesulfonamide?
The InChIKey is UXNOICHCKWEGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-9(2)12-7-13(15(23)8-14(12)22)16-19-20-17(24)21(16)10-4-3-5-11(6-10)27(18,25)26/h3-9,22-23H,1-2H3,(H,20,24)(H2,18,25,26).
What are the key properties of 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzenesulfonamide?
3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzenesulfonamide has a molecular weight of 390.42 g/mol, XLogP of 1.41, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 135971875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).