2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid

C10H9BrN4O4 — CID 113313813

IUPAC2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)c2ccc(Br)o2)nn1
InChIInChI=1S/C10H9BrN4O4/c11-8-2-1-7(19-8)10(18)12-3-6-4-15(14-13-6)5-9(16)17/h1-2,4H,3,5H2,(H,12,18)(H,16,17)
InChIKeyKCWLOLZJMIDUNR-UHFFFAOYSA-N
MW329.11 g/mol
LogP0.65
Rot. Bonds5

About 2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid

2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 113313813) has the molecular formula C10H9BrN4O4 and a molecular weight of 329.11 g/mol. Its IUPAC name is 2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID113313813
Molecular FormulaC10H9BrN4O4
Molecular Weight329.11 g/mol
Exact Mass327.98
IUPAC Name2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)c2ccc(Br)o2)nn1
InChIInChI=1S/C10H9BrN4O4/c11-8-2-1-7(19-8)10(18)12-3-6-4-15(14-13-6)5-9(16)17/h1-2,4H,3,5H2,(H,12,18)(H,16,17)
InChIKeyKCWLOLZJMIDUNR-UHFFFAOYSA-N
XLogP0.65
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.11
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
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2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid
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2-[4-[[(1-methylpyrrole-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
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2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
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2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
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2-[4-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
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2-[4-[[(5-aminopyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid (CID 113313813) is 2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)c2ccc(Br)o2)nn1.
What is the InChIKey of 2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is KCWLOLZJMIDUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O4/c11-8-2-1-7(19-8)10(18)12-3-6-4-15(14-13-6)5-9(16)17/h1-2,4H,3,5H2,(H,12,18)(H,16,17).
What are the key properties of 2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 329.11 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 113313813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).