[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate

C12H13F2N3O4S — CID 54284508

IUPAC[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@](O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C12H13F2N3O4S/c1-22(19,20)21-6-12(18,5-11-15-7-16-17-11)9-3-2-8(13)4-10(9)14/h2-4,7,18H,5-6H2,1H3,(H,15,16,17)/t12-/m1/s1
InChIKeyRTDMTUJVCVHSCO-GFCCVEGCSA-N
MW333.32 g/mol
LogP0.49
Rot. Bonds6

About [(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate

[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate (PubChem CID 54284508) has the molecular formula C12H13F2N3O4S and a molecular weight of 333.32 g/mol. Its IUPAC name is [(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate
PubChem CID54284508
Molecular FormulaC12H13F2N3O4S
Molecular Weight333.32 g/mol
Exact Mass333.06
IUPAC Name[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@](O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C12H13F2N3O4S/c1-22(19,20)21-6-12(18,5-11-15-7-16-17-11)9-3-2-8(13)4-10(9)14/h2-4,7,18H,5-6H2,1H3,(H,15,16,17)/t12-/m1/s1
InChIKeyRTDMTUJVCVHSCO-GFCCVEGCSA-N
XLogP0.49
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate?
The IUPAC name of [(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate (CID 54284508) is [(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate?
The canonical SMILES for [(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate is CS(=O)(=O)OC[C@](O)(Cc1ncn[nH]1)c1ccc(F)cc1F.
What is the InChIKey of [(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate?
The InChIKey is RTDMTUJVCVHSCO-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13F2N3O4S/c1-22(19,20)21-6-12(18,5-11-15-7-16-17-11)9-3-2-8(13)4-10(9)14/h2-4,7,18H,5-6H2,1H3,(H,15,16,17)/t12-/m1/s1.
What are the key properties of [(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate?
[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate has a molecular weight of 333.32 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate is sourced from PubChem (CID 54284508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).