3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid

C14H18N6O2 — CID 29208441

IUPAC3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(C2CCN(c3ncccn3)CC2)nn1
InChIInChI=1S/C14H18N6O2/c21-13(22)3-2-11-10-20(18-17-11)12-4-8-19(9-5-12)14-15-6-1-7-16-14/h1,6-7,10,12H,2-5,8-9H2,(H,21,22)
InChIKeyNGDSKQQXEXCUPX-UHFFFAOYSA-N
MW302.34 g/mol
LogP0.93
Rot. Bonds5

About 3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid

3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid (PubChem CID 29208441) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid
PubChem CID29208441
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(C2CCN(c3ncccn3)CC2)nn1
InChIInChI=1S/C14H18N6O2/c21-13(22)3-2-11-10-20(18-17-11)12-4-8-19(9-5-12)14-15-6-1-7-16-14/h1,6-7,10,12H,2-5,8-9H2,(H,21,22)
InChIKeyNGDSKQQXEXCUPX-UHFFFAOYSA-N
XLogP0.93
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-[[2-[[1-[3-[3-(Cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid
CID 118965426
Imidazo(1,2-a)pyrimidine-2-propanoic acid
CID 42647350
3-[1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 155551145
2-Amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;hydrochloride
CID 155558564
3-[1-[1-(4,6-Dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 154884617
3-[1-(1-Pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 154886014
3-[1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid
CID 155551146
2-Amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid
CID 155558565
5-[4-[[2-[[1-[3-[3-(Hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid
CID 145051885
4-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoic acid
CID 155778399
Lithium 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoate
CID 164942288
2-Amino-3-[2,3-di(pyrimidin-4-yl)imidazol-4-yl]propanoic acid
CID 175117133

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid (CID 29208441) is 3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid is O=C(O)CCc1cn(C2CCN(c3ncccn3)CC2)nn1.
What is the InChIKey of 3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid?
The InChIKey is NGDSKQQXEXCUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c21-13(22)3-2-11-10-20(18-17-11)12-4-8-19(9-5-12)14-15-6-1-7-16-14/h1,6-7,10,12H,2-5,8-9H2,(H,21,22).
What are the key properties of 3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid?
3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid has a molecular weight of 302.34 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 29208441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).