3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one

C13H22N4O3 — CID 136768246

IUPAC3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOC1CC(O)C12CCN(Cc1n[nH]c(=O)[nH]1)CC2
InChIInChI=1S/C13H22N4O3/c1-2-20-10-7-9(18)13(10)3-5-17(6-4-13)8-11-14-12(19)16-15-11/h9-10,18H,2-8H2,1H3,(H2,14,15,16,19)
InChIKeyCIENCSPWSDNMFZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP-0.15
Rot. Bonds4

About 3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136768246) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136768246
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOC1CC(O)C12CCN(Cc1n[nH]c(=O)[nH]1)CC2
InChIInChI=1S/C13H22N4O3/c1-2-20-10-7-9(18)13(10)3-5-17(6-4-13)8-11-14-12(19)16-15-11/h9-10,18H,2-8H2,1H3,(H2,14,15,16,19)
InChIKeyCIENCSPWSDNMFZ-UHFFFAOYSA-N
XLogP-0.15
TPSA94.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(1-Hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768240
3-[[4-Ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768292

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136768246) is 3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one is CCOC1CC(O)C12CCN(Cc1n[nH]c(=O)[nH]1)CC2.
What is the InChIKey of 3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CIENCSPWSDNMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-2-20-10-7-9(18)13(10)3-5-17(6-4-13)8-11-14-12(19)16-15-11/h9-10,18H,2-8H2,1H3,(H2,14,15,16,19).
What are the key properties of 3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 282.34 g/mol, XLogP of -0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136768246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).