[(1R,3R)-1-(3-bromo-1H-1,2,4-triazol-5-yl)-3-(3,4-difluorophenyl)-3-hydroxypropyl] 2,2-dimethylpropanoate

C16H18BrF2N3O3 — CID 138586195

IUPAC[(1R,3R)-1-(3-bromo-1H-1,2,4-triazol-5-yl)-3-(3,4-difluorophenyl)-3-hydroxypropyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H](C[C@@H](O)c1ccc(F)c(F)c1)c1nc(Br)n[nH]1
InChIInChI=1S/C16H18BrF2N3O3/c1-16(2,3)14(24)25-12(13-20-15(17)22-21-13)7-11(23)8-4-5-9(18)10(19)6-8/h4-6,11-12,23H,7H2,1-3H3,(H,20,21,22)/t11-,12-/m1/s1
InChIKeyOWTNIWSMKUCEMS-VXGBXAGGSA-N
MW418.24 g/mol
LogP3.60
Rot. Bonds5

About [(1R,3R)-1-(3-bromo-1H-1,2,4-triazol-5-yl)-3-(3,4-difluorophenyl)-3-hydroxypropyl] 2,2-dimethylpropanoate

[(1R,3R)-1-(3-bromo-1H-1,2,4-triazol-5-yl)-3-(3,4-difluorophenyl)-3-hydroxypropyl] 2,2-dimethylpropanoate (PubChem CID 138586195) has the molecular formula C16H18BrF2N3O3 and a molecular weight of 418.24 g/mol. Its IUPAC name is [(1R,3R)-1-(3-bromo-1H-1,2,4-triazol-5-yl)-3-(3,4-difluorophenyl)-3-hydroxypropyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,3R)-1-(3-bromo-1H-1,2,4-triazol-5-yl)-3-(3,4-difluorophenyl)-3-hydroxypropyl] 2,2-dimethylpropanoate
PubChem CID138586195
Molecular FormulaC16H18BrF2N3O3
Molecular Weight418.24 g/mol
Exact Mass417.05
IUPAC Name[(1R,3R)-1-(3-bromo-1H-1,2,4-triazol-5-yl)-3-(3,4-difluorophenyl)-3-hydroxypropyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H](C[C@@H](O)c1ccc(F)c(F)c1)c1nc(Br)n[nH]1
InChIInChI=1S/C16H18BrF2N3O3/c1-16(2,3)14(24)25-12(13-20-15(17)22-21-13)7-11(23)8-4-5-9(18)10(19)6-8/h4-6,11-12,23H,7H2,1-3H3,(H,20,21,22)/t11-,12-/m1/s1
InChIKeyOWTNIWSMKUCEMS-VXGBXAGGSA-N
XLogP3.60
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-(3-bromo-1H-1,2,4-triazol-5-yl)-3-(3,4-difluorophenyl)-3-hydroxypropyl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,3R)-1-(3-bromo-1H-1,2,4-triazol-5-yl)-3-(3,4-difluorophenyl)-3-hydroxypropyl] 2,2-dimethylpropanoate (CID 138586195) is [(1R,3R)-1-(3-bromo-1H-1,2,4-triazol-5-yl)-3-(3,4-difluorophenyl)-3-hydroxypropyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,3R)-1-(3-bromo-1H-1,2,4-triazol-5-yl)-3-(3,4-difluorophenyl)-3-hydroxypropyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,3R)-1-(3-bromo-1H-1,2,4-triazol-5-yl)-3-(3,4-difluorophenyl)-3-hydroxypropyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H](C[C@@H](O)c1ccc(F)c(F)c1)c1nc(Br)n[nH]1.
What is the InChIKey of [(1R,3R)-1-(3-bromo-1H-1,2,4-triazol-5-yl)-3-(3,4-difluorophenyl)-3-hydroxypropyl] 2,2-dimethylpropanoate?
The InChIKey is OWTNIWSMKUCEMS-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H18BrF2N3O3/c1-16(2,3)14(24)25-12(13-20-15(17)22-21-13)7-11(23)8-4-5-9(18)10(19)6-8/h4-6,11-12,23H,7H2,1-3H3,(H,20,21,22)/t11-,12-/m1/s1.
What are the key properties of [(1R,3R)-1-(3-bromo-1H-1,2,4-triazol-5-yl)-3-(3,4-difluorophenyl)-3-hydroxypropyl] 2,2-dimethylpropanoate?
[(1R,3R)-1-(3-bromo-1H-1,2,4-triazol-5-yl)-3-(3,4-difluorophenyl)-3-hydroxypropyl] 2,2-dimethylpropanoate has a molecular weight of 418.24 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-(3-bromo-1H-1,2,4-triazol-5-yl)-3-(3,4-difluorophenyl)-3-hydroxypropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 138586195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).