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

C21H18N4O5S — CID 162657303

IUPAC4-[3-(2-hydroxy-4-methoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2nc(-c3ccccc3O)n(-c3ccc(S(N)(=O)=O)cc3)n2)c(O)c1
InChIInChI=1S/C21H18N4O5S/c1-30-14-8-11-16(19(27)12-14)20-23-21(17-4-2-3-5-18(17)26)25(24-20)13-6-9-15(10-7-13)31(22,28)29/h2-12,26-27H,1H3,(H2,22,28,29)
InChIKeyHZXXWNOXDLYSFF-UHFFFAOYSA-N
MW438.47 g/mol
LogP2.67
Rot. Bonds5

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

4-[3-(2-hydroxy-4-methoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide (PubChem CID 162657303) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is 4-[3-(2-hydroxy-4-methoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2-hydroxy-4-methoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide
PubChem CID162657303
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Name4-[3-(2-hydroxy-4-methoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2nc(-c3ccccc3O)n(-c3ccc(S(N)(=O)=O)cc3)n2)c(O)c1
InChIInChI=1S/C21H18N4O5S/c1-30-14-8-11-16(19(27)12-14)20-23-21(17-4-2-3-5-18(17)26)25(24-20)13-6-9-15(10-7-13)31(22,28)29/h2-12,26-27H,1H3,(H2,22,28,29)
InChIKeyHZXXWNOXDLYSFF-UHFFFAOYSA-N
XLogP2.67
TPSA140.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxy-4-methoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(2-hydroxy-4-methoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide (CID 162657303) is 4-[3-(2-hydroxy-4-methoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(2-hydroxy-4-methoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(2-hydroxy-4-methoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide is COc1ccc(-c2nc(-c3ccccc3O)n(-c3ccc(S(N)(=O)=O)cc3)n2)c(O)c1.
What is the InChIKey of 4-[3-(2-hydroxy-4-methoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The InChIKey is HZXXWNOXDLYSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-30-14-8-11-16(19(27)12-14)20-23-21(17-4-2-3-5-18(17)26)25(24-20)13-6-9-15(10-7-13)31(22,28)29/h2-12,26-27H,1H3,(H2,22,28,29).
What are the key properties of 4-[3-(2-hydroxy-4-methoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
4-[3-(2-hydroxy-4-methoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide has a molecular weight of 438.47 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxy-4-methoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 162657303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).