5-bromo-1-[(5-bromofuran-3-yl)methyl]-1,2,4-triazol-3-amine

C7H6Br2N4O — CID 131108985

IUPAC5-bromo-1-[(5-bromofuran-3-yl)methyl]-1,2,4-triazol-3-amine
SMILESNc1nc(Br)n(Cc2coc(Br)c2)n1
InChIInChI=1S/C7H6Br2N4O/c8-5-1-4(3-14-5)2-13-6(9)11-7(10)12-13/h1,3H,2H2,(H2,10,12)
InChIKeyZKXCCAGPMWKHFV-UHFFFAOYSA-N
MW321.96 g/mol
LogP2.03
Rot. Bonds2

About 5-bromo-1-[(5-bromofuran-3-yl)methyl]-1,2,4-triazol-3-amine

5-bromo-1-[(5-bromofuran-3-yl)methyl]-1,2,4-triazol-3-amine (PubChem CID 131108985) has the molecular formula C7H6Br2N4O and a molecular weight of 321.96 g/mol. Its IUPAC name is 5-bromo-1-[(5-bromofuran-3-yl)methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-bromo-1-[(5-bromofuran-3-yl)methyl]-1,2,4-triazol-3-amine
PubChem CID131108985
Molecular FormulaC7H6Br2N4O
Molecular Weight321.96 g/mol
Exact Mass319.89
IUPAC Name5-bromo-1-[(5-bromofuran-3-yl)methyl]-1,2,4-triazol-3-amine
SMILESNc1nc(Br)n(Cc2coc(Br)c2)n1
InChIInChI=1S/C7H6Br2N4O/c8-5-1-4(3-14-5)2-13-6(9)11-7(10)12-13/h1,3H,2H2,(H2,10,12)
InChIKeyZKXCCAGPMWKHFV-UHFFFAOYSA-N
XLogP2.03
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.96
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(5-bromofuran-3-yl)methyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-bromo-1-[(5-bromofuran-3-yl)methyl]-1,2,4-triazol-3-amine (CID 131108985) is 5-bromo-1-[(5-bromofuran-3-yl)methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-bromo-1-[(5-bromofuran-3-yl)methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-bromo-1-[(5-bromofuran-3-yl)methyl]-1,2,4-triazol-3-amine is Nc1nc(Br)n(Cc2coc(Br)c2)n1.
What is the InChIKey of 5-bromo-1-[(5-bromofuran-3-yl)methyl]-1,2,4-triazol-3-amine?
The InChIKey is ZKXCCAGPMWKHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Br2N4O/c8-5-1-4(3-14-5)2-13-6(9)11-7(10)12-13/h1,3H,2H2,(H2,10,12).
What are the key properties of 5-bromo-1-[(5-bromofuran-3-yl)methyl]-1,2,4-triazol-3-amine?
5-bromo-1-[(5-bromofuran-3-yl)methyl]-1,2,4-triazol-3-amine has a molecular weight of 321.96 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(5-bromofuran-3-yl)methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 131108985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).