4-methyl-2-[[(2R,4R)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid

C19H20N4O5S — CID 87731449

IUPAC4-methyl-2-[[(2R,4R)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C[C@@H]2CO[C@@](Cn3cncn3)(c3ccccn3)O2)c1
InChIInChI=1S/C19H20N4O5S/c1-14-5-6-17(29(24,25)26)15(8-14)9-16-10-27-19(28-16,11-23-13-20-12-22-23)18-4-2-3-7-21-18/h2-8,12-13,16H,9-11H2,1H3,(H,24,25,26)/t16-,19-/m1/s1
InChIKeyBMARQQWJVHYJEY-VQIMIIECSA-N
MW416.46 g/mol
LogP1.74
Rot. Bonds6

About 4-methyl-2-[[(2R,4R)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid

4-methyl-2-[[(2R,4R)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid (PubChem CID 87731449) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is 4-methyl-2-[[(2R,4R)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[[(2R,4R)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid
PubChem CID87731449
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name4-methyl-2-[[(2R,4R)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C[C@@H]2CO[C@@](Cn3cncn3)(c3ccccn3)O2)c1
InChIInChI=1S/C19H20N4O5S/c1-14-5-6-17(29(24,25)26)15(8-14)9-16-10-27-19(28-16,11-23-13-20-12-22-23)18-4-2-3-7-21-18/h2-8,12-13,16H,9-11H2,1H3,(H,24,25,26)/t16-,19-/m1/s1
InChIKeyBMARQQWJVHYJEY-VQIMIIECSA-N
XLogP1.74
TPSA116.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.74
H-Bond Donors ≤ 51
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 4-methyl-2-[[(2R,4R)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[[(2R,4R)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid (CID 87731449) is 4-methyl-2-[[(2R,4R)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[[(2R,4R)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[[(2R,4R)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(C[C@@H]2CO[C@@](Cn3cncn3)(c3ccccn3)O2)c1.
What is the InChIKey of 4-methyl-2-[[(2R,4R)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid?
The InChIKey is BMARQQWJVHYJEY-VQIMIIECSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-14-5-6-17(29(24,25)26)15(8-14)9-16-10-27-19(28-16,11-23-13-20-12-22-23)18-4-2-3-7-21-18/h2-8,12-13,16H,9-11H2,1H3,(H,24,25,26)/t16-,19-/m1/s1.
What are the key properties of 4-methyl-2-[[(2R,4R)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid?
4-methyl-2-[[(2R,4R)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid has a molecular weight of 416.46 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(2R,4R)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 87731449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).