[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol

C12H12BrN3O2 — CID 66361064

IUPAC[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol
SMILESOCc1cn(CC2Cc3cc(Br)ccc3O2)nn1
InChIInChI=1S/C12H12BrN3O2/c13-9-1-2-12-8(3-9)4-11(18-12)6-16-5-10(7-17)14-15-16/h1-3,5,11,17H,4,6-7H2
InChIKeyFOKVWNPEIYFGDZ-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.54
Rot. Bonds3

About [1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol

[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol (PubChem CID 66361064) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is [1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol
PubChem CID66361064
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol
SMILESOCc1cn(CC2Cc3cc(Br)ccc3O2)nn1
InChIInChI=1S/C12H12BrN3O2/c13-9-1-2-12-8(3-9)4-11(18-12)6-16-5-10(7-17)14-15-16/h1-3,5,11,17H,4,6-7H2
InChIKeyFOKVWNPEIYFGDZ-UHFFFAOYSA-N
XLogP1.54
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol?
The IUPAC name of [1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol (CID 66361064) is [1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol is OCc1cn(CC2Cc3cc(Br)ccc3O2)nn1.
What is the InChIKey of [1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol?
The InChIKey is FOKVWNPEIYFGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c13-9-1-2-12-8(3-9)4-11(18-12)6-16-5-10(7-17)14-15-16/h1-3,5,11,17H,4,6-7H2.
What are the key properties of [1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol?
[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol has a molecular weight of 310.15 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol is sourced from PubChem (CID 66361064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).