formic acid;5-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2,5,7-triazaspiro[3.4]octan-6-one

C14H20N6O4 — CID 155939999

IUPACformic acid;5-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2,5,7-triazaspiro[3.4]octan-6-one
SMILESCN1C(=O)NCC12CN(C(=O)C1CCc3ncnn3C1)C2.O=CO
InChIInChI=1S/C13H18N6O2.CH2O2/c1-17-12(21)14-5-13(17)6-18(7-13)11(20)9-2-3-10-15-8-16-19(10)4-9;2-1-3/h8-9H,2-7H2,1H3,(H,14,21);1H,(H,2,3)
InChIKeyHELDKUMRXRSXJJ-UHFFFAOYSA-N
MW336.35 g/mol
LogP-1.22
Rot. Bonds1

About formic acid;5-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2,5,7-triazaspiro[3.4]octan-6-one

formic acid;5-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2,5,7-triazaspiro[3.4]octan-6-one (PubChem CID 155939999) has the molecular formula C14H20N6O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is formic acid;5-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2,5,7-triazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Nameformic acid;5-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2,5,7-triazaspiro[3.4]octan-6-one
PubChem CID155939999
Molecular FormulaC14H20N6O4
Molecular Weight336.35 g/mol
Exact Mass336.15
IUPAC Nameformic acid;5-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2,5,7-triazaspiro[3.4]octan-6-one
SMILESCN1C(=O)NCC12CN(C(=O)C1CCc3ncnn3C1)C2.O=CO
InChIInChI=1S/C13H18N6O2.CH2O2/c1-17-12(21)14-5-13(17)6-18(7-13)11(20)9-2-3-10-15-8-16-19(10)4-9;2-1-3/h8-9H,2-7H2,1H3,(H,14,21);1H,(H,2,3)
InChIKeyHELDKUMRXRSXJJ-UHFFFAOYSA-N
XLogP-1.22
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze formic acid;5-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2,5,7-triazaspiro[3.4]octan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of formic acid;5-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2,5,7-triazaspiro[3.4]octan-6-one?
The IUPAC name of formic acid;5-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2,5,7-triazaspiro[3.4]octan-6-one (CID 155939999) is formic acid;5-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2,5,7-triazaspiro[3.4]octan-6-one.
What is the SMILES notation for formic acid;5-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2,5,7-triazaspiro[3.4]octan-6-one?
The canonical SMILES for formic acid;5-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2,5,7-triazaspiro[3.4]octan-6-one is CN1C(=O)NCC12CN(C(=O)C1CCc3ncnn3C1)C2.O=CO.
What is the InChIKey of formic acid;5-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2,5,7-triazaspiro[3.4]octan-6-one?
The InChIKey is HELDKUMRXRSXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2.CH2O2/c1-17-12(21)14-5-13(17)6-18(7-13)11(20)9-2-3-10-15-8-16-19(10)4-9;2-1-3/h8-9H,2-7H2,1H3,(H,14,21);1H,(H,2,3).
What are the key properties of formic acid;5-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2,5,7-triazaspiro[3.4]octan-6-one?
formic acid;5-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2,5,7-triazaspiro[3.4]octan-6-one has a molecular weight of 336.35 g/mol, XLogP of -1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;5-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-2,5,7-triazaspiro[3.4]octan-6-one is sourced from PubChem (CID 155939999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).