3-(6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid

C11H14N4O2 — CID 105494265

IUPAC3-(6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid
SMILESCC(C)c1cnc2nnc(CCC(=O)O)n2c1
InChIInChI=1S/C11H14N4O2/c1-7(2)8-5-12-11-14-13-9(15(11)6-8)3-4-10(16)17/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyUJDCJPXJIRSMMB-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.26
Rot. Bonds4

About 3-(6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid

3-(6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid (PubChem CID 105494265) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-(6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid
PubChem CID105494265
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name3-(6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid
SMILESCC(C)c1cnc2nnc(CCC(=O)O)n2c1
InChIInChI=1S/C11H14N4O2/c1-7(2)8-5-12-11-14-13-9(15(11)6-8)3-4-10(16)17/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyUJDCJPXJIRSMMB-UHFFFAOYSA-N
XLogP1.26
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid?
The IUPAC name of 3-(6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid (CID 105494265) is 3-(6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid.
What is the SMILES notation for 3-(6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid?
The canonical SMILES for 3-(6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid is CC(C)c1cnc2nnc(CCC(=O)O)n2c1.
What is the InChIKey of 3-(6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid?
The InChIKey is UJDCJPXJIRSMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-7(2)8-5-12-11-14-13-9(15(11)6-8)3-4-10(16)17/h5-7H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3-(6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid?
3-(6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid has a molecular weight of 234.26 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid is sourced from PubChem (CID 105494265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).