3-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C12H20N4O2 — CID 136546417

IUPAC3-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOC1CC(N(C)Cc2n[nH]c(=O)[nH]2)C12CCC2
InChIInChI=1S/C12H20N4O2/c1-16(7-10-13-11(17)15-14-10)8-6-9(18-2)12(8)4-3-5-12/h8-9H,3-7H2,1-2H3,(H2,13,14,15,17)
InChIKeyWIQKWJOXFJNSLC-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.49
Rot. Bonds4

About 3-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136546417) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136546417
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name3-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOC1CC(N(C)Cc2n[nH]c(=O)[nH]2)C12CCC2
InChIInChI=1S/C12H20N4O2/c1-16(7-10-13-11(17)15-14-10)8-6-9(18-2)12(8)4-3-5-12/h8-9H,3-7H2,1-2H3,(H2,13,14,15,17)
InChIKeyWIQKWJOXFJNSLC-UHFFFAOYSA-N
XLogP0.49
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

N-(3-ethoxy-2,2-diethylcyclobutyl)-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 136226380
N-[(1R,3S)-3-ethoxy-2,2-diethylcyclobutyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 136673957
N-[(1S,3S)-3-ethoxy-2,2-diethylcyclobutyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 136673958
N-[(1R,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 136673959
N-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 136673960

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136546417) is 3-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is COC1CC(N(C)Cc2n[nH]c(=O)[nH]2)C12CCC2.
What is the InChIKey of 3-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is WIQKWJOXFJNSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-16(7-10-13-11(17)15-14-10)8-6-9(18-2)12(8)4-3-5-12/h8-9H,3-7H2,1-2H3,(H2,13,14,15,17).
What are the key properties of 3-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 252.32 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-methoxyspiro[3.3]heptan-1-yl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136546417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).