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

C13H16N5O4S- — CID 6919904

IUPAC1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate
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)/p-1
InChIKeyRMTHOUYKBYRLAG-UHFFFAOYSA-M
MW338.37 g/mol
LogP-1.11
Rot. Bonds3

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

1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate (PubChem CID 6919904) has the molecular formula C13H16N5O4S- and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate
PubChem CID6919904
Molecular FormulaC13H16N5O4S-
Molecular Weight338.37 g/mol
Exact Mass338.09
IUPAC Name1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate
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)/p-1
InChIKeyRMTHOUYKBYRLAG-UHFFFAOYSA-M
XLogP-1.11
TPSA120.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-carboxylate?
The IUPAC name of 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate (CID 6919904) is 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate?
The canonical SMILES for 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate 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-carboxylate?
The InChIKey is RMTHOUYKBYRLAG-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate?
1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate has a molecular weight of 338.37 g/mol, XLogP of -1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 8 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-carboxylate is sourced from PubChem (CID 6919904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).