2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-spiro[2.5]octan-2-ylacetamide

C13H20N4O2 — CID 127772971

IUPAC2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-spiro[2.5]octan-2-ylacetamide
SMILESCn1cnn(CC(=O)NC2CC23CCCCC3)c1=O
InChIInChI=1S/C13H20N4O2/c1-16-9-14-17(12(16)19)8-11(18)15-10-7-13(10)5-3-2-4-6-13/h9-10H,2-8H2,1H3,(H,15,18)
InChIKeyLBJQLVAFLXFXDP-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.42
Rot. Bonds3

About 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-spiro[2.5]octan-2-ylacetamide

2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-spiro[2.5]octan-2-ylacetamide (PubChem CID 127772971) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-spiro[2.5]octan-2-ylacetamide.

Molecular Properties

Compound Name2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-spiro[2.5]octan-2-ylacetamide
PubChem CID127772971
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-spiro[2.5]octan-2-ylacetamide
SMILESCn1cnn(CC(=O)NC2CC23CCCCC3)c1=O
InChIInChI=1S/C13H20N4O2/c1-16-9-14-17(12(16)19)8-11(18)15-10-7-13(10)5-3-2-4-6-13/h9-10H,2-8H2,1H3,(H,15,18)
InChIKeyLBJQLVAFLXFXDP-UHFFFAOYSA-N
XLogP0.42
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-spiro[2.5]octan-2-ylacetamide?
The IUPAC name of 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-spiro[2.5]octan-2-ylacetamide (CID 127772971) is 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-spiro[2.5]octan-2-ylacetamide.
What is the SMILES notation for 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-spiro[2.5]octan-2-ylacetamide?
The canonical SMILES for 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-spiro[2.5]octan-2-ylacetamide is Cn1cnn(CC(=O)NC2CC23CCCCC3)c1=O.
What is the InChIKey of 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-spiro[2.5]octan-2-ylacetamide?
The InChIKey is LBJQLVAFLXFXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-16-9-14-17(12(16)19)8-11(18)15-10-7-13(10)5-3-2-4-6-13/h9-10H,2-8H2,1H3,(H,15,18).
What are the key properties of 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-spiro[2.5]octan-2-ylacetamide?
2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-spiro[2.5]octan-2-ylacetamide has a molecular weight of 264.33 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-spiro[2.5]octan-2-ylacetamide is sourced from PubChem (CID 127772971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).