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

C19H20N4O6S — CID 87482314

IUPAC[(2R,4S)-2-(1-oxidopyridin-1-ium-2-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)(c3cccc[n+]3[O-])O2)cc1
InChIInChI=1S/C19H20N4O6S/c1-15-5-7-17(8-6-15)30(25,26)28-11-16-10-27-19(29-16,12-22-14-20-13-21-22)18-4-2-3-9-23(18)24/h2-9,13-14,16H,10-12H2,1H3/t16-,19+/m0/s1
InChIKeyHNFXBFSCZRXCLV-QFBILLFUSA-N
MW432.46 g/mol
LogP0.89
Rot. Bonds7

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

[(2R,4S)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 87482314) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is [(2R,4S)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,4S)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID87482314
Molecular FormulaC19H20N4O6S
Molecular Weight432.46 g/mol
Exact Mass432.11
IUPAC Name[(2R,4S)-2-(1-oxidopyridin-1-ium-2-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)(c3cccc[n+]3[O-])O2)cc1
InChIInChI=1S/C19H20N4O6S/c1-15-5-7-17(8-6-15)30(25,26)28-11-16-10-27-19(29-16,12-22-14-20-13-21-22)18-4-2-3-9-23(18)24/h2-9,13-14,16H,10-12H2,1H3/t16-,19+/m0/s1
InChIKeyHNFXBFSCZRXCLV-QFBILLFUSA-N
XLogP0.89
TPSA119.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,4S)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate with MolForge

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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
[(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
[2-Pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 91468284
[(2S,4R)-2-pyridin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 117830594
[2-Pyridin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 123879784
[(2S,4R)-2-[[[(Z)-ethylideneamino]-(methylideneamino)amino]methyl]-2-pyridin-2-yl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 139394651

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(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) is [(2R,4S)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,4S)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,4S)-2-(1-oxidopyridin-1-ium-2-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)(c3cccc[n+]3[O-])O2)cc1.
What is the InChIKey of [(2R,4S)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is HNFXBFSCZRXCLV-QFBILLFUSA-N. The full InChI is InChI=1S/C19H20N4O6S/c1-15-5-7-17(8-6-15)30(25,26)28-11-16-10-27-19(29-16,12-22-14-20-13-21-22)18-4-2-3-9-23(18)24/h2-9,13-14,16H,10-12H2,1H3/t16-,19+/m0/s1.
What are the key properties of [(2R,4S)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
[(2R,4S)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 432.46 g/mol, XLogP of 0.89, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-(1-oxidopyridin-1-ium-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87482314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).