3-(1-methyl-5-pyrimidin-2-yl-1,2,4-triazol-3-yl)propanoic acid

C10H11N5O2 — CID 167058591

IUPAC3-(1-methyl-5-pyrimidin-2-yl-1,2,4-triazol-3-yl)propanoic acid
SMILESCn1nc(CCC(=O)O)nc1-c1ncccn1
InChIInChI=1S/C10H11N5O2/c1-15-10(9-11-5-2-6-12-9)13-7(14-15)3-4-8(16)17/h2,5-6H,3-4H2,1H3,(H,16,17)
InChIKeyYUYRABAKABKSJD-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.29
Rot. Bonds4

About 3-(1-methyl-5-pyrimidin-2-yl-1,2,4-triazol-3-yl)propanoic acid

3-(1-methyl-5-pyrimidin-2-yl-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 167058591) has the molecular formula C10H11N5O2 and a molecular weight of 233.23 g/mol. Its IUPAC name is 3-(1-methyl-5-pyrimidin-2-yl-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-methyl-5-pyrimidin-2-yl-1,2,4-triazol-3-yl)propanoic acid
PubChem CID167058591
Molecular FormulaC10H11N5O2
Molecular Weight233.23 g/mol
Exact Mass233.09
IUPAC Name3-(1-methyl-5-pyrimidin-2-yl-1,2,4-triazol-3-yl)propanoic acid
SMILESCn1nc(CCC(=O)O)nc1-c1ncccn1
InChIInChI=1S/C10H11N5O2/c1-15-10(9-11-5-2-6-12-9)13-7(14-15)3-4-8(16)17/h2,5-6H,3-4H2,1H3,(H,16,17)
InChIKeyYUYRABAKABKSJD-UHFFFAOYSA-N
XLogP0.29
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-5-pyrimidin-2-yl-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 3-(1-methyl-5-pyrimidin-2-yl-1,2,4-triazol-3-yl)propanoic acid (CID 167058591) is 3-(1-methyl-5-pyrimidin-2-yl-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1-methyl-5-pyrimidin-2-yl-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 3-(1-methyl-5-pyrimidin-2-yl-1,2,4-triazol-3-yl)propanoic acid is Cn1nc(CCC(=O)O)nc1-c1ncccn1.
What is the InChIKey of 3-(1-methyl-5-pyrimidin-2-yl-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is YUYRABAKABKSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2/c1-15-10(9-11-5-2-6-12-9)13-7(14-15)3-4-8(16)17/h2,5-6H,3-4H2,1H3,(H,16,17).
What are the key properties of 3-(1-methyl-5-pyrimidin-2-yl-1,2,4-triazol-3-yl)propanoic acid?
3-(1-methyl-5-pyrimidin-2-yl-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 233.23 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-5-pyrimidin-2-yl-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 167058591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).