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

C19H20N4O5S — CID 87482419

IUPAC[(2S,4S)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CO[C@@](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/t17-,19+/m0/s1
InChIKeyZSJNRDHBXXDNLU-PKOBYXMFSA-N
MW416.46 g/mol
LogP1.66
Rot. Bonds7

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

[(2S,4S)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 87482419) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is [(2S,4S)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4S)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID87482419
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name[(2S,4S)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CO[C@@](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/t17-,19+/m0/s1
InChIKeyZSJNRDHBXXDNLU-PKOBYXMFSA-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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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
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
[2-Pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 91468284
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 [(2S,4S)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4S)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (CID 87482419) is [(2S,4S)-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 [(2S,4S)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4S)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@@](Cn3cncn3)(c3ccncc3)O2)cc1.
What is the InChIKey of [(2S,4S)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is ZSJNRDHBXXDNLU-PKOBYXMFSA-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/t17-,19+/m0/s1.
What are the key properties of [(2S,4S)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
[(2S,4S)-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 [(2S,4S)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87482419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).