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

C20H20N4O6S — CID 136994974

IUPAC5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-3-sulfonic acid
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)c(S(=O)(=O)O)cn3C)c(O)cc1O
InChIInChI=1S/C20H20N4O6S/c1-10(2)12-7-14(17(26)8-16(12)25)19-21-22-20(27)24(19)11-4-5-15-13(6-11)18(9-23(15)3)31(28,29)30/h4-10,25-26H,1-3H3,(H,22,27)(H,28,29,30)
InChIKeyHQRRJEMQUGWZOV-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.50
Rot. Bonds4

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

5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-3-sulfonic acid (PubChem CID 136994974) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-3-sulfonic acid.

Molecular Properties

Compound Name5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-3-sulfonic acid
PubChem CID136994974
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Name5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-3-sulfonic acid
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)c(S(=O)(=O)O)cn3C)c(O)cc1O
InChIInChI=1S/C20H20N4O6S/c1-10(2)12-7-14(17(26)8-16(12)25)19-21-22-20(27)24(19)11-4-5-15-13(6-11)18(9-23(15)3)31(28,29)30/h4-10,25-26H,1-3H3,(H,22,27)(H,28,29,30)
InChIKeyHQRRJEMQUGWZOV-UHFFFAOYSA-N
XLogP2.50
TPSA150.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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]-1-methylindole-3-sulfonic acid?
The IUPAC name of 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-3-sulfonic acid (CID 136994974) is 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-3-sulfonic acid.
What is the SMILES notation for 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-3-sulfonic acid?
The canonical SMILES for 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-3-sulfonic acid is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)c(S(=O)(=O)O)cn3C)c(O)cc1O.
What is the InChIKey of 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-3-sulfonic acid?
The InChIKey is HQRRJEMQUGWZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-10(2)12-7-14(17(26)8-16(12)25)19-21-22-20(27)24(19)11-4-5-15-13(6-11)18(9-23(15)3)31(28,29)30/h4-10,25-26H,1-3H3,(H,22,27)(H,28,29,30).
What are the key properties of 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-3-sulfonic acid?
5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-3-sulfonic acid has a molecular weight of 444.47 g/mol, XLogP of 2.50, 4 rotatable bonds, 4 hydrogen bond donors, and 8 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]-1-methylindole-3-sulfonic acid is sourced from PubChem (CID 136994974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).