3-(6-methyl-1,2,4-triazin-3-yl)propanoic acid

C7H9N3O2 — CID 82413919

IUPAC3-(6-methyl-1,2,4-triazin-3-yl)propanoic acid
SMILESCc1cnc(CCC(=O)O)nn1
InChIInChI=1S/C7H9N3O2/c1-5-4-8-6(10-9-5)2-3-7(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeyISJGYQPDABCXEU-UHFFFAOYSA-N
MW167.17 g/mol
LogP0.20
Rot. Bonds3

About 3-(6-methyl-1,2,4-triazin-3-yl)propanoic acid

3-(6-methyl-1,2,4-triazin-3-yl)propanoic acid (PubChem CID 82413919) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 3-(6-methyl-1,2,4-triazin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-methyl-1,2,4-triazin-3-yl)propanoic acid
PubChem CID82413919
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name3-(6-methyl-1,2,4-triazin-3-yl)propanoic acid
SMILESCc1cnc(CCC(=O)O)nn1
InChIInChI=1S/C7H9N3O2/c1-5-4-8-6(10-9-5)2-3-7(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeyISJGYQPDABCXEU-UHFFFAOYSA-N
XLogP0.20
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-methylpyrazin-2-yl)propanoic acid
CID 82414330
3-[5-(carboxymethyl)pyrimidin-2-yl]propanoic acid
CID 14056318
3-(6-methylpyridazin-3-yl)propanoic acid
CID 23008642
3-[5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 20819051
3-(5-methyl-2-pyridinyl)propanoic acid
CID 79002141
3-(5-propyl-1,2,4-triazin-3-yl)propanoic acid
CID 105448909
3-(1-cyclobutyl-5-methylimidazol-2-yl)propanoic acid
CID 83883905
3-(2-methyltetrazol-5-yl)propanoic acid
CID 22069179
4-(3,6-dimethylpyridazin-4-yl)butanoic acid
CID 83878759
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanoic acid
CID 20855075
4-(1,4-dimethylimidazol-2-yl)butanoic acid
CID 84658537
3-(5-methyl-1H-pyrazol-4-yl)propanoic acid
CID 23006022

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-1,2,4-triazin-3-yl)propanoic acid?
The IUPAC name of 3-(6-methyl-1,2,4-triazin-3-yl)propanoic acid (CID 82413919) is 3-(6-methyl-1,2,4-triazin-3-yl)propanoic acid.
What is the SMILES notation for 3-(6-methyl-1,2,4-triazin-3-yl)propanoic acid?
The canonical SMILES for 3-(6-methyl-1,2,4-triazin-3-yl)propanoic acid is Cc1cnc(CCC(=O)O)nn1.
What is the InChIKey of 3-(6-methyl-1,2,4-triazin-3-yl)propanoic acid?
The InChIKey is ISJGYQPDABCXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-5-4-8-6(10-9-5)2-3-7(11)12/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 3-(6-methyl-1,2,4-triazin-3-yl)propanoic acid?
3-(6-methyl-1,2,4-triazin-3-yl)propanoic acid has a molecular weight of 167.17 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1,2,4-triazin-3-yl)propanoic acid is sourced from PubChem (CID 82413919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).