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

C19H20N4O5S — CID 123879784

IUPAC[2-pyridin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(Cn3nccn3)(c3ccccn3)O2)cc1
InChIInChI=1S/C19H20N4O5S/c1-15-5-7-17(8-6-15)29(24,25)27-13-16-12-26-19(28-16,14-23-21-10-11-22-23)18-4-2-3-9-20-18/h2-11,16H,12-14H2,1H3
InChIKeyCFIPXZLVGBGQEY-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.66
Rot. Bonds7

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

[2-pyridin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 123879784) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is [2-pyridin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-pyridin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID123879784
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name[2-pyridin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(Cn3nccn3)(c3ccccn3)O2)cc1
InChIInChI=1S/C19H20N4O5S/c1-15-5-7-17(8-6-15)29(24,25)27-13-16-12-26-19(28-16,14-23-21-10-11-22-23)18-4-2-3-9-20-18/h2-11,16H,12-14H2,1H3
InChIKeyCFIPXZLVGBGQEY-UHFFFAOYSA-N
XLogP1.66
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-pyridin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [2-pyridin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (CID 123879784) is [2-pyridin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [2-pyridin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [2-pyridin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2COC(Cn3nccn3)(c3ccccn3)O2)cc1.
What is the InChIKey of [2-pyridin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is CFIPXZLVGBGQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-15-5-7-17(8-6-15)29(24,25)27-13-16-12-26-19(28-16,14-23-21-10-11-22-23)18-4-2-3-9-20-18/h2-11,16H,12-14H2,1H3.
What are the key properties of [2-pyridin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
[2-pyridin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 416.46 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-pyridin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 123879784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).