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

C15H21N5O4S — CID 593654

IUPACethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2nc3nc(C)cc(C)n3n2)CC1
InChIInChI=1S/C15H21N5O4S/c1-4-24-13(21)12-5-7-19(8-6-12)25(22,23)15-17-14-16-10(2)9-11(3)20(14)18-15/h9,12H,4-8H2,1-3H3
InChIKeyCJMDFPWXRRTBSV-UHFFFAOYSA-N
MW367.43 g/mol
LogP0.70
Rot. Bonds4

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

ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate (PubChem CID 593654) has the molecular formula C15H21N5O4S and a molecular weight of 367.43 g/mol. Its IUPAC name is ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate
PubChem CID593654
Molecular FormulaC15H21N5O4S
Molecular Weight367.43 g/mol
Exact Mass367.13
IUPAC Nameethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2nc3nc(C)cc(C)n3n2)CC1
InChIInChI=1S/C15H21N5O4S/c1-4-24-13(21)12-5-7-19(8-6-12)25(22,23)15-17-14-16-10(2)9-11(3)20(14)18-15/h9,12H,4-8H2,1-3H3
InChIKeyCJMDFPWXRRTBSV-UHFFFAOYSA-N
XLogP0.70
TPSA106.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate (CID 593654) is ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2nc3nc(C)cc(C)n3n2)CC1.
What is the InChIKey of ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate?
The InChIKey is CJMDFPWXRRTBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4S/c1-4-24-13(21)12-5-7-19(8-6-12)25(22,23)15-17-14-16-10(2)9-11(3)20(14)18-15/h9,12H,4-8H2,1-3H3.
What are the key properties of ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate?
ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 593654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).