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

C19H20N4O5S — CID 87731666

IUPAC4-methyl-2-[[(2S,4R)-2-pyridin-4-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)(c3ccncc3)O2)c1
InChIInChI=1S/C19H20N4O5S/c1-14-2-3-18(29(24,25)26)15(8-14)9-17-10-27-19(28-17,11-23-13-21-12-22-23)16-4-6-20-7-5-16/h2-8,12-13,17H,9-11H2,1H3,(H,24,25,26)/t17-,19-/m1/s1
InChIKeyNYODOLSFJPQWTI-IEBWSBKVSA-N
MW416.46 g/mol
LogP1.74
Rot. Bonds6

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

4-methyl-2-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid (PubChem CID 87731666) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is 4-methyl-2-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid
PubChem CID87731666
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name4-methyl-2-[[(2S,4R)-2-pyridin-4-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)(c3ccncc3)O2)c1
InChIInChI=1S/C19H20N4O5S/c1-14-2-3-18(29(24,25)26)15(8-14)9-17-10-27-19(28-17,11-23-13-21-12-22-23)16-4-6-20-7-5-16/h2-8,12-13,17H,9-11H2,1H3,(H,24,25,26)/t17-,19-/m1/s1
InChIKeyNYODOLSFJPQWTI-IEBWSBKVSA-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-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid (CID 87731666) is 4-methyl-2-[[(2S,4R)-2-pyridin-4-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-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[[(2S,4R)-2-pyridin-4-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)(c3ccncc3)O2)c1.
What is the InChIKey of 4-methyl-2-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid?
The InChIKey is NYODOLSFJPQWTI-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-14-2-3-18(29(24,25)26)15(8-14)9-17-10-27-19(28-17,11-23-13-21-12-22-23)16-4-6-20-7-5-16/h2-8,12-13,17H,9-11H2,1H3,(H,24,25,26)/t17-,19-/m1/s1.
What are the key properties of 4-methyl-2-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid?
4-methyl-2-[[(2S,4R)-2-pyridin-4-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-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 87731666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).