[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]-(1,2,4-triazol-1-yl)methyl] hydrogen sulfate

C17H13ClFN3O5S — CID 134747701

IUPAC[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]-(1,2,4-triazol-1-yl)methyl] hydrogen sulfate
SMILESO=S(=O)(O)OC(n1cncn1)[C@@]1(c2ccc(F)cc2)O[C@H]1c1ccccc1Cl
InChIInChI=1S/C17H13ClFN3O5S/c18-14-4-2-1-3-13(14)15-17(26-15,11-5-7-12(19)8-6-11)16(27-28(23,24)25)22-10-20-9-21-22/h1-10,15-16H,(H,23,24,25)/t15-,16?,17-/m0/s1
InChIKeyLRHLUQVZYPONJN-QRFGZVGRSA-N
MW425.83 g/mol
LogP3.06
Rot. Bonds6

About [[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]-(1,2,4-triazol-1-yl)methyl] hydrogen sulfate

[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]-(1,2,4-triazol-1-yl)methyl] hydrogen sulfate (PubChem CID 134747701) has the molecular formula C17H13ClFN3O5S and a molecular weight of 425.83 g/mol. Its IUPAC name is [[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]-(1,2,4-triazol-1-yl)methyl] hydrogen sulfate.

Molecular Properties

Compound Name[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]-(1,2,4-triazol-1-yl)methyl] hydrogen sulfate
PubChem CID134747701
Molecular FormulaC17H13ClFN3O5S
Molecular Weight425.83 g/mol
Exact Mass425.02
IUPAC Name[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]-(1,2,4-triazol-1-yl)methyl] hydrogen sulfate
SMILESO=S(=O)(O)OC(n1cncn1)[C@@]1(c2ccc(F)cc2)O[C@H]1c1ccccc1Cl
InChIInChI=1S/C17H13ClFN3O5S/c18-14-4-2-1-3-13(14)15-17(26-15,11-5-7-12(19)8-6-11)16(27-28(23,24)25)22-10-20-9-21-22/h1-10,15-16H,(H,23,24,25)/t15-,16?,17-/m0/s1
InChIKeyLRHLUQVZYPONJN-QRFGZVGRSA-N
XLogP3.06
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]-(1,2,4-triazol-1-yl)methyl] hydrogen sulfate?
The IUPAC name of [[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]-(1,2,4-triazol-1-yl)methyl] hydrogen sulfate (CID 134747701) is [[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]-(1,2,4-triazol-1-yl)methyl] hydrogen sulfate.
What is the SMILES notation for [[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]-(1,2,4-triazol-1-yl)methyl] hydrogen sulfate?
The canonical SMILES for [[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]-(1,2,4-triazol-1-yl)methyl] hydrogen sulfate is O=S(=O)(O)OC(n1cncn1)[C@@]1(c2ccc(F)cc2)O[C@H]1c1ccccc1Cl.
What is the InChIKey of [[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]-(1,2,4-triazol-1-yl)methyl] hydrogen sulfate?
The InChIKey is LRHLUQVZYPONJN-QRFGZVGRSA-N. The full InChI is InChI=1S/C17H13ClFN3O5S/c18-14-4-2-1-3-13(14)15-17(26-15,11-5-7-12(19)8-6-11)16(27-28(23,24)25)22-10-20-9-21-22/h1-10,15-16H,(H,23,24,25)/t15-,16?,17-/m0/s1.
What are the key properties of [[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]-(1,2,4-triazol-1-yl)methyl] hydrogen sulfate?
[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]-(1,2,4-triazol-1-yl)methyl] hydrogen sulfate has a molecular weight of 425.83 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]-(1,2,4-triazol-1-yl)methyl] hydrogen sulfate is sourced from PubChem (CID 134747701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).