5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1-benzofuran-2-carboxylic acid

C15H13BrN4O3 — CID 138003579

IUPAC5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccc(Br)cc2c1CN1CCn2ncnc2C1
InChIInChI=1S/C15H13BrN4O3/c16-9-1-2-12-10(5-9)11(14(23-12)15(21)22)6-19-3-4-20-13(7-19)17-8-18-20/h1-2,5,8H,3-4,6-7H2,(H,21,22)
InChIKeyWTRLLIRMSUFMMR-UHFFFAOYSA-N
MW377.20 g/mol
LogP2.50
Rot. Bonds3

About 5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1-benzofuran-2-carboxylic acid

5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 138003579) has the molecular formula C15H13BrN4O3 and a molecular weight of 377.20 g/mol. Its IUPAC name is 5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1-benzofuran-2-carboxylic acid
PubChem CID138003579
Molecular FormulaC15H13BrN4O3
Molecular Weight377.20 g/mol
Exact Mass376.02
IUPAC Name5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccc(Br)cc2c1CN1CCn2ncnc2C1
InChIInChI=1S/C15H13BrN4O3/c16-9-1-2-12-10(5-9)11(14(23-12)15(21)22)6-19-3-4-20-13(7-19)17-8-18-20/h1-2,5,8H,3-4,6-7H2,(H,21,22)
InChIKeyWTRLLIRMSUFMMR-UHFFFAOYSA-N
XLogP2.50
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.20
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1-benzofuran-2-carboxylic acid (CID 138003579) is 5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccc(Br)cc2c1CN1CCn2ncnc2C1.
What is the InChIKey of 5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is WTRLLIRMSUFMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O3/c16-9-1-2-12-10(5-9)11(14(23-12)15(21)22)6-19-3-4-20-13(7-19)17-8-18-20/h1-2,5,8H,3-4,6-7H2,(H,21,22).
What are the key properties of 5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1-benzofuran-2-carboxylic acid?
5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 377.20 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 138003579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).