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

C19H20N4O5S — CID 91468284

IUPAC[2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(Cn3cncn3)(c3ccncc3)O2)cc1
InChIInChI=1S/C19H20N4O5S/c1-15-2-4-18(5-3-15)29(24,25)27-11-17-10-26-19(28-17,12-23-14-21-13-22-23)16-6-8-20-9-7-16/h2-9,13-14,17H,10-12H2,1H3
InChIKeyZSJNRDHBXXDNLU-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.66
Rot. Bonds7

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

[2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 91468284) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is [2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID91468284
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name[2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(Cn3cncn3)(c3ccncc3)O2)cc1
InChIInChI=1S/C19H20N4O5S/c1-15-2-4-18(5-3-15)29(24,25)27-11-17-10-26-19(28-17,12-23-14-21-13-22-23)16-6-8-20-9-7-16/h2-9,13-14,17H,10-12H2,1H3
InChIKeyZSJNRDHBXXDNLU-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'}

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

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Launch Full Analysis

Related Compounds

[(2R,4R)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 58894035
[2-Pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 72455665
[(2R,4S)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 87481049
[(2R,4S)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 87482314
[(2S,4S)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 87482419
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
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
4-methyl-2-[[(2R,4R)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid
CID 87732056
4-Methyl-2-[[2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid
CID 90891437
4-[4-Methyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]pyridine
CID 174497026

Frequently Asked Questions

What is the IUPAC name of [2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (CID 91468284) is [2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2COC(Cn3cncn3)(c3ccncc3)O2)cc1.
What is the InChIKey of [2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is ZSJNRDHBXXDNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-15-2-4-18(5-3-15)29(24,25)27-11-17-10-26-19(28-17,12-23-14-21-13-22-23)16-6-8-20-9-7-16/h2-9,13-14,17H,10-12H2,1H3.
What are the key properties of [2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
[2-pyridin-4-yl-2-(1,2,4-triazol-1-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-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 91468284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).