(2R,3S)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol

C18H16BrN3O3 — CID 1416713

IUPAC(2R,3S)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol
SMILESO[C@H](c1ccccc1)[C@@]1(Cn2cncn2)Oc2ccc(Br)cc2[C@@H]1O
InChIInChI=1S/C18H16BrN3O3/c19-13-6-7-15-14(8-13)17(24)18(25-15,9-22-11-20-10-21-22)16(23)12-4-2-1-3-5-12/h1-8,10-11,16-17,23-24H,9H2/t16-,17+,18-/m1/s1
InChIKeyPUFULJXDVNELAP-FGTMMUONSA-N
MW402.25 g/mol
LogP2.64
Rot. Bonds4

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

(2R,3S)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol (PubChem CID 1416713) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is (2R,3S)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol.

Molecular Properties

Compound Name(2R,3S)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol
PubChem CID1416713
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC Name(2R,3S)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol
SMILESO[C@H](c1ccccc1)[C@@]1(Cn2cncn2)Oc2ccc(Br)cc2[C@@H]1O
InChIInChI=1S/C18H16BrN3O3/c19-13-6-7-15-14(8-13)17(24)18(25-15,9-22-11-20-10-21-22)16(23)12-4-2-1-3-5-12/h1-8,10-11,16-17,23-24H,9H2/t16-,17+,18-/m1/s1
InChIKeyPUFULJXDVNELAP-FGTMMUONSA-N
XLogP2.64
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 52.64
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-[(R)-hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol?
The IUPAC name of (2R,3S)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol (CID 1416713) is (2R,3S)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol.
What is the SMILES notation for (2R,3S)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol?
The canonical SMILES for (2R,3S)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol is O[C@H](c1ccccc1)[C@@]1(Cn2cncn2)Oc2ccc(Br)cc2[C@@H]1O.
What is the InChIKey of (2R,3S)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol?
The InChIKey is PUFULJXDVNELAP-FGTMMUONSA-N. The full InChI is InChI=1S/C18H16BrN3O3/c19-13-6-7-15-14(8-13)17(24)18(25-15,9-22-11-20-10-21-22)16(23)12-4-2-1-3-5-12/h1-8,10-11,16-17,23-24H,9H2/t16-,17+,18-/m1/s1.
What are the key properties of (2R,3S)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol?
(2R,3S)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol has a molecular weight of 402.25 g/mol, XLogP of 2.64, 4 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-[(R)-hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol is sourced from PubChem (CID 1416713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).