(2R,3S)-5-bromo-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-3-ol

C15H18BrN3O3 — CID 6552181

IUPAC(2R,3S)-5-bromo-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-3-ol
SMILESCC(C)(C)[C@H](O)[C@@]1(n2cncn2)Oc2ccc(Br)cc2[C@@H]1O
InChIInChI=1S/C15H18BrN3O3/c1-14(2,3)13(21)15(19-8-17-7-18-19)12(20)10-6-9(16)4-5-11(10)22-15/h4-8,12-13,20-21H,1-3H3/t12-,13-,15-/m0/s1
InChIKeyJUZBYBHGVJZEFT-YDHLFZDLSA-N
MW368.23 g/mol
LogP2.23
Rot. Bonds2

About (2R,3S)-5-bromo-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-3-ol

(2R,3S)-5-bromo-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-3-ol (PubChem CID 6552181) has the molecular formula C15H18BrN3O3 and a molecular weight of 368.23 g/mol. Its IUPAC name is (2R,3S)-5-bromo-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-3-ol.

Molecular Properties

Compound Name(2R,3S)-5-bromo-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-3-ol
PubChem CID6552181
Molecular FormulaC15H18BrN3O3
Molecular Weight368.23 g/mol
Exact Mass367.05
IUPAC Name(2R,3S)-5-bromo-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-3-ol
SMILESCC(C)(C)[C@H](O)[C@@]1(n2cncn2)Oc2ccc(Br)cc2[C@@H]1O
InChIInChI=1S/C15H18BrN3O3/c1-14(2,3)13(21)15(19-8-17-7-18-19)12(20)10-6-9(16)4-5-11(10)22-15/h4-8,12-13,20-21H,1-3H3/t12-,13-,15-/m0/s1
InChIKeyJUZBYBHGVJZEFT-YDHLFZDLSA-N
XLogP2.23
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-bromo-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-3-ol?
The IUPAC name of (2R,3S)-5-bromo-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-3-ol (CID 6552181) is (2R,3S)-5-bromo-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-3-ol.
What is the SMILES notation for (2R,3S)-5-bromo-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-3-ol?
The canonical SMILES for (2R,3S)-5-bromo-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-3-ol is CC(C)(C)[C@H](O)[C@@]1(n2cncn2)Oc2ccc(Br)cc2[C@@H]1O.
What is the InChIKey of (2R,3S)-5-bromo-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-3-ol?
The InChIKey is JUZBYBHGVJZEFT-YDHLFZDLSA-N. The full InChI is InChI=1S/C15H18BrN3O3/c1-14(2,3)13(21)15(19-8-17-7-18-19)12(20)10-6-9(16)4-5-11(10)22-15/h4-8,12-13,20-21H,1-3H3/t12-,13-,15-/m0/s1.
What are the key properties of (2R,3S)-5-bromo-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-3-ol?
(2R,3S)-5-bromo-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-3-ol has a molecular weight of 368.23 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-bromo-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-3-ol is sourced from PubChem (CID 6552181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).