2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid

C11H16N4O4 — CID 113313868

IUPAC2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)C2CCCCO2)nn1
InChIInChI=1S/C11H16N4O4/c16-10(17)7-15-6-8(13-14-15)5-12-11(18)9-3-1-2-4-19-9/h6,9H,1-5,7H2,(H,12,18)(H,16,17)
InChIKeyQCQMDFGWXNUXKX-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.45
Rot. Bonds5

About 2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid

2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid (PubChem CID 113313868) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid
PubChem CID113313868
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)C2CCCCO2)nn1
InChIInChI=1S/C11H16N4O4/c16-10(17)7-15-6-8(13-14-15)5-12-11(18)9-3-1-2-4-19-9/h6,9H,1-5,7H2,(H,12,18)(H,16,17)
InChIKeyQCQMDFGWXNUXKX-UHFFFAOYSA-N
XLogP-0.45
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458644
2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458494
2-[4-[[(5-methyloxolane-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 114824565
2-[4-[(cyclobutylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458679
2-[4-[(3-cyclohexylbutanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698743
2-[4-[[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698833
2-[4-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113314016
2-[4-[(oxan-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458715
2-[4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 115457463
2-[4-[[(4-cyclobutylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698978
2-[4-[(1,3-thiazolidine-4-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 115458165
2-[4-[(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 120697858

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid (CID 113313868) is 2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)C2CCCCO2)nn1.
What is the InChIKey of 2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid?
The InChIKey is QCQMDFGWXNUXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c16-10(17)7-15-6-8(13-14-15)5-12-11(18)9-3-1-2-4-19-9/h6,9H,1-5,7H2,(H,12,18)(H,16,17).
What are the key properties of 2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid?
2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid has a molecular weight of 268.27 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 113313868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).