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

C10H11N5O2 — CID 107460617

IUPAC3-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ncccn2)nn1
InChIInChI=1S/C10H11N5O2/c16-10(17)3-2-8-6-15(14-13-8)7-9-11-4-1-5-12-9/h1,4-6H,2-3,7H2,(H,16,17)
InChIKeyJFKSEFGKQZURRL-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.13
Rot. Bonds5

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

3-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid (PubChem CID 107460617) has the molecular formula C10H11N5O2 and a molecular weight of 233.23 g/mol. Its IUPAC name is 3-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid
PubChem CID107460617
Molecular FormulaC10H11N5O2
Molecular Weight233.23 g/mol
Exact Mass233.09
IUPAC Name3-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ncccn2)nn1
InChIInChI=1S/C10H11N5O2/c16-10(17)3-2-8-6-15(14-13-8)7-9-11-4-1-5-12-9/h1,4-6H,2-3,7H2,(H,16,17)
InChIKeyJFKSEFGKQZURRL-UHFFFAOYSA-N
XLogP0.13
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-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]-2-diethoxyphosphorylpropanoic acid
CID 155542872
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
3-[3-(Pyrimidin-2-ylmethyl)imidazol-4-yl]propan-1-ol
CID 14577638
4-Imidazo[1,2-a]pyrimidin-2-ylbutanoic acid
CID 57915479
4-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoic acid
CID 155778399
3-{1-[1-(4,6-dimethyl-2-pyrimidinyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}propanoic acid
CID 28310054
3-{1-[1-(2-pyrimidinyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}propanoic acid
CID 29208441

Frequently Asked Questions

What is the IUPAC name of 3-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid (CID 107460617) is 3-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid is O=C(O)CCc1cn(Cc2ncccn2)nn1.
What is the InChIKey of 3-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid?
The InChIKey is JFKSEFGKQZURRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2/c16-10(17)3-2-8-6-15(14-13-8)7-9-11-4-1-5-12-9/h1,4-6H,2-3,7H2,(H,16,17).
What are the key properties of 3-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid?
3-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid has a molecular weight of 233.23 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).