2-[2-(3-methylpiperidin-1-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetic acid

C13H17N5O3 — CID 71563666

IUPAC2-[2-(3-methylpiperidin-1-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetic acid
SMILESCC1CCCN(c2nc3nc(CC(=O)O)cc(=O)n3[nH]2)C1
InChIInChI=1S/C13H17N5O3/c1-8-3-2-4-17(7-8)13-15-12-14-9(6-11(20)21)5-10(19)18(12)16-13/h5,8H,2-4,6-7H2,1H3,(H,20,21)(H,14,15,16)
InChIKeyVONSQFPCBHHLMY-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.28
Rot. Bonds3

About 2-[2-(3-methylpiperidin-1-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetic acid

2-[2-(3-methylpiperidin-1-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetic acid (PubChem CID 71563666) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[2-(3-methylpiperidin-1-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-methylpiperidin-1-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetic acid
PubChem CID71563666
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name2-[2-(3-methylpiperidin-1-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetic acid
SMILESCC1CCCN(c2nc3nc(CC(=O)O)cc(=O)n3[nH]2)C1
InChIInChI=1S/C13H17N5O3/c1-8-3-2-4-17(7-8)13-15-12-14-9(6-11(20)21)5-10(19)18(12)16-13/h5,8H,2-4,6-7H2,1H3,(H,20,21)(H,14,15,16)
InChIKeyVONSQFPCBHHLMY-UHFFFAOYSA-N
XLogP0.28
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-(3-methylpiperidin-1-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetic acid with MolForge

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Related Compounds

1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 102549141
2-[4-ethyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]acetic acid
CID 82430991
2-chloro-6-(3-methylpiperidin-1-yl)pyridine-4-carboxylic acid
CID 43166580
2-[2-(3-methylpiperidin-1-yl)-4-propyl-1,3-thiazol-5-yl]acetic acid
CID 82433345
1,3-dioxo-2-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-5-carboxylic acid
CID 46262638
6-amino-2-(3-methylpiperidin-1-yl)-3H-quinazolin-4-one
CID 136808516
1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2-sulfonic acid
CID 59018913
4-(3-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957371
3-hydroxy-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid
CID 114394160
4-tert-butyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62765777
5-[(3S)-3-methylpiperidin-1-yl]pyridine-3-carboxylic acid
CID 126422492
5-(3-methylpiperidin-1-yl)-2-(2-oxopropyl)pyridazin-3-one
CID 114396319

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylpiperidin-1-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-(3-methylpiperidin-1-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetic acid (CID 71563666) is 2-[2-(3-methylpiperidin-1-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-methylpiperidin-1-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3-methylpiperidin-1-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetic acid is CC1CCCN(c2nc3nc(CC(=O)O)cc(=O)n3[nH]2)C1.
What is the InChIKey of 2-[2-(3-methylpiperidin-1-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetic acid?
The InChIKey is VONSQFPCBHHLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-8-3-2-4-17(7-8)13-15-12-14-9(6-11(20)21)5-10(19)18(12)16-13/h5,8H,2-4,6-7H2,1H3,(H,20,21)(H,14,15,16).
What are the key properties of 2-[2-(3-methylpiperidin-1-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetic acid?
2-[2-(3-methylpiperidin-1-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetic acid has a molecular weight of 291.31 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylpiperidin-1-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 71563666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).