1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylic acid

C13H17N5O4S — CID 674041

IUPAC1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylic acid
SMILESCc1cc(C)n2nc(S(=O)(=O)N3CCC(C(=O)O)CC3)nc2n1
InChIInChI=1S/C13H17N5O4S/c1-8-7-9(2)18-12(14-8)15-13(16-18)23(21,22)17-5-3-10(4-6-17)11(19)20/h7,10H,3-6H2,1-2H3,(H,19,20)
InChIKeyRMTHOUYKBYRLAG-UHFFFAOYSA-N
MW339.38 g/mol
LogP0.23
Rot. Bonds3

About 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylic acid

1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylic acid (PubChem CID 674041) has the molecular formula C13H17N5O4S and a molecular weight of 339.38 g/mol. Its IUPAC name is 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylic acid
PubChem CID674041
Molecular FormulaC13H17N5O4S
Molecular Weight339.38 g/mol
Exact Mass339.10
IUPAC Name1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylic acid
SMILESCc1cc(C)n2nc(S(=O)(=O)N3CCC(C(=O)O)CC3)nc2n1
InChIInChI=1S/C13H17N5O4S/c1-8-7-9(2)18-12(14-8)15-13(16-18)23(21,22)17-5-3-10(4-6-17)11(19)20/h7,10H,3-6H2,1-2H3,(H,19,20)
InChIKeyRMTHOUYKBYRLAG-UHFFFAOYSA-N
XLogP0.23
TPSA117.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylic acid (CID 674041) is 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylic acid is Cc1cc(C)n2nc(S(=O)(=O)N3CCC(C(=O)O)CC3)nc2n1.
What is the InChIKey of 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylic acid?
The InChIKey is RMTHOUYKBYRLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4S/c1-8-7-9(2)18-12(14-8)15-13(16-18)23(21,22)17-5-3-10(4-6-17)11(19)20/h7,10H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylic acid?
1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylic acid has a molecular weight of 339.38 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 674041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).