(1S)-1-[1-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethane-1,2-diol

C19H18FN3O4 — CID 167832147

IUPAC(1S)-1-[1-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cn(Cc2cc(F)cc3c2OC(c2ccccc2)OC3)nn1
InChIInChI=1S/C19H18FN3O4/c20-15-6-13(8-23-9-16(21-22-23)17(25)10-24)18-14(7-15)11-26-19(27-18)12-4-2-1-3-5-12/h1-7,9,17,19,24-25H,8,10-11H2/t17-,19?/m1/s1
InChIKeyYHARWFBLOLWHQI-DUSLRRAJSA-N
MW371.37 g/mol
LogP2.10
Rot. Bonds5

About (1S)-1-[1-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethane-1,2-diol

(1S)-1-[1-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethane-1,2-diol (PubChem CID 167832147) has the molecular formula C19H18FN3O4 and a molecular weight of 371.37 g/mol. Its IUPAC name is (1S)-1-[1-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[1-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethane-1,2-diol
PubChem CID167832147
Molecular FormulaC19H18FN3O4
Molecular Weight371.37 g/mol
Exact Mass371.13
IUPAC Name(1S)-1-[1-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cn(Cc2cc(F)cc3c2OC(c2ccccc2)OC3)nn1
InChIInChI=1S/C19H18FN3O4/c20-15-6-13(8-23-9-16(21-22-23)17(25)10-24)18-14(7-15)11-26-19(27-18)12-4-2-1-3-5-12/h1-7,9,17,19,24-25H,8,10-11H2/t17-,19?/m1/s1
InChIKeyYHARWFBLOLWHQI-DUSLRRAJSA-N
XLogP2.10
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[1-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethane-1,2-diol (CID 167832147) is (1S)-1-[1-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[1-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[1-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethane-1,2-diol is OC[C@@H](O)c1cn(Cc2cc(F)cc3c2OC(c2ccccc2)OC3)nn1.
What is the InChIKey of (1S)-1-[1-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethane-1,2-diol?
The InChIKey is YHARWFBLOLWHQI-DUSLRRAJSA-N. The full InChI is InChI=1S/C19H18FN3O4/c20-15-6-13(8-23-9-16(21-22-23)17(25)10-24)18-14(7-15)11-26-19(27-18)12-4-2-1-3-5-12/h1-7,9,17,19,24-25H,8,10-11H2/t17-,19?/m1/s1.
What are the key properties of (1S)-1-[1-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethane-1,2-diol?
(1S)-1-[1-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethane-1,2-diol has a molecular weight of 371.37 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 167832147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).