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

C18H16BrN3O3 — CID 4922059

IUPAC5-bromo-2-[hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol
SMILESOC(c1ccccc1)C1(Cn2cncn2)Oc2ccc(Br)cc2C1O
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
InChIKeyPUFULJXDVNELAP-UHFFFAOYSA-N
MW402.25 g/mol
LogP2.64
Rot. Bonds4

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

5-bromo-2-[hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol (PubChem CID 4922059) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is 5-bromo-2-[hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol.

Molecular Properties

Compound Name5-bromo-2-[hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol
PubChem CID4922059
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC Name5-bromo-2-[hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol
SMILESOC(c1ccccc1)C1(Cn2cncn2)Oc2ccc(Br)cc2C1O
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
InChIKeyPUFULJXDVNELAP-UHFFFAOYSA-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 5-bromo-2-[hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol?
The IUPAC name of 5-bromo-2-[hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol (CID 4922059) is 5-bromo-2-[hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol.
What is the SMILES notation for 5-bromo-2-[hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol?
The canonical SMILES for 5-bromo-2-[hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol is OC(c1ccccc1)C1(Cn2cncn2)Oc2ccc(Br)cc2C1O.
What is the InChIKey of 5-bromo-2-[hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol?
The InChIKey is PUFULJXDVNELAP-UHFFFAOYSA-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.
What are the key properties of 5-bromo-2-[hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol?
5-bromo-2-[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 5-bromo-2-[hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol is sourced from PubChem (CID 4922059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).