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

C20H24N4O5S — CID 135971851

IUPAC5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N,N,2-trimethylbenzenesulfonamide
SMILESCc1ccc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=O)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H24N4O5S/c1-11(2)14-9-15(17(26)10-16(14)25)19-21-22-20(27)24(19)13-7-6-12(3)18(8-13)30(28,29)23(4)5/h6-11,25-26H,1-5H3,(H,22,27)
InChIKeyPUZFUDLRFGFPDB-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.32
Rot. Bonds5

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

5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N,N,2-trimethylbenzenesulfonamide (PubChem CID 135971851) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N,N,2-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N,N,2-trimethylbenzenesulfonamide
PubChem CID135971851
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N,N,2-trimethylbenzenesulfonamide
SMILESCc1ccc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=O)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H24N4O5S/c1-11(2)14-9-15(17(26)10-16(14)25)19-21-22-20(27)24(19)13-7-6-12(3)18(8-13)30(28,29)23(4)5/h6-11,25-26H,1-5H3,(H,22,27)
InChIKeyPUZFUDLRFGFPDB-UHFFFAOYSA-N
XLogP2.32
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N,N,2-trimethylbenzenesulfonamide?
The IUPAC name of 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N,N,2-trimethylbenzenesulfonamide (CID 135971851) is 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N,N,2-trimethylbenzenesulfonamide.
What is the SMILES notation for 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N,N,2-trimethylbenzenesulfonamide?
The canonical SMILES for 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N,N,2-trimethylbenzenesulfonamide is Cc1ccc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=O)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N,N,2-trimethylbenzenesulfonamide?
The InChIKey is PUZFUDLRFGFPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-11(2)14-9-15(17(26)10-16(14)25)19-21-22-20(27)24(19)13-7-6-12(3)18(8-13)30(28,29)23(4)5/h6-11,25-26H,1-5H3,(H,22,27).
What are the key properties of 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N,N,2-trimethylbenzenesulfonamide?
5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N,N,2-trimethylbenzenesulfonamide has a molecular weight of 432.50 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N,N,2-trimethylbenzenesulfonamide is sourced from PubChem (CID 135971851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).