2-[4-(oxan-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid

C11H16N4O4 — CID 66290219

IUPAC2-[4-(oxan-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCC2CCCCO2)nn1
InChIInChI=1S/C11H16N4O4/c16-10(17)7-15-6-9(13-14-15)11(18)12-5-8-3-1-2-4-19-8/h6,8H,1-5,7H2,(H,12,18)(H,16,17)
InChIKeyXZBABPSIAZHGKR-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.34
Rot. Bonds5

About 2-[4-(oxan-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid

2-[4-(oxan-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid (PubChem CID 66290219) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[4-(oxan-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(oxan-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
PubChem CID66290219
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name2-[4-(oxan-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCC2CCCCO2)nn1
InChIInChI=1S/C11H16N4O4/c16-10(17)7-15-6-9(13-14-15)11(18)12-5-8-3-1-2-4-19-8/h6,8H,1-5,7H2,(H,12,18)(H,16,17)
InChIKeyXZBABPSIAZHGKR-UHFFFAOYSA-N
XLogP-0.34
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 ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-tert-butyl-N-(oxan-2-ylmethyl)triazole-4-carboxamide
CID 139007712
1-[(4-methoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7442981
2-[4-(2-cyclohexylethylcarbamoyl)triazol-1-yl]acetic acid
CID 66290825
2-[4-(2-cyclohexyloxyethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288158
2-[4-[2-(oxolan-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 114131907
2-[4-(hydroxymethyl)triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 62401850
1-(4-ethylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 95183308
2-[4-[(oxane-2-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 113313868
2-[4-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 66290632
1-cycloheptyl-N-[2-(oxan-2-yl)ethyl]triazole-4-carboxamide
CID 45209096
2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458644
1-(cyclopentylmethyl)-N-(cyclopropylmethyl)triazole-4-carboxamide
CID 163349645

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxan-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(oxan-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid (CID 66290219) is 2-[4-(oxan-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(oxan-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(oxan-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)NCC2CCCCO2)nn1.
What is the InChIKey of 2-[4-(oxan-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid?
The InChIKey is XZBABPSIAZHGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c16-10(17)7-15-6-9(13-14-15)11(18)12-5-8-3-1-2-4-19-8/h6,8H,1-5,7H2,(H,12,18)(H,16,17).
What are the key properties of 2-[4-(oxan-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid?
2-[4-(oxan-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid has a molecular weight of 268.27 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxan-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 66290219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).