6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanone

C12H17N3O2 — CID 79921982

IUPAC6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanone
SMILESO=C(c1ncn[nH]1)C1CCOC2(CCCC2)C1
InChIInChI=1S/C12H17N3O2/c16-10(11-13-8-14-15-11)9-3-6-17-12(7-9)4-1-2-5-12/h8-9H,1-7H2,(H,13,14,15)
InChIKeyBMMSAFVKPKCXLC-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.73
Rot. Bonds2

About 6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanone

6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 79921982) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanone
PubChem CID79921982
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanone
SMILESO=C(c1ncn[nH]1)C1CCOC2(CCCC2)C1
InChIInChI=1S/C12H17N3O2/c16-10(11-13-8-14-15-11)9-3-6-17-12(7-9)4-1-2-5-12/h8-9H,1-7H2,(H,13,14,15)
InChIKeyBMMSAFVKPKCXLC-UHFFFAOYSA-N
XLogP1.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-oxaspiro[4.5]decan-9-yl(pyridin-4-yl)methanone
CID 79912789
6-oxaspiro[4.5]decan-9-yl(pyridin-2-yl)methanone
CID 79913229
(3,5-difluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79913940
1-oxaspiro[5.5]undecane-4-carboxylic acid
CID 79904011
(4-methylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787795
(4-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 79912669
(4-iodophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787374
(3,5-dichloro-2-pyridinyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 79909721
cyclopentyl(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79913745
(3-ethyl-1-methylpyrazol-4-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 102811812
(2-methyl-1,3-thiazol-4-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 105119078
5-oxaspiro[3.5]nonan-8-yl(pyridazin-4-yl)methanone
CID 105115605

Frequently Asked Questions

What is the IUPAC name of 6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of 6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanone (CID 79921982) is 6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for 6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for 6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanone is O=C(c1ncn[nH]1)C1CCOC2(CCCC2)C1.
What is the InChIKey of 6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is BMMSAFVKPKCXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-10(11-13-8-14-15-11)9-3-6-17-12(7-9)4-1-2-5-12/h8-9H,1-7H2,(H,13,14,15).
What are the key properties of 6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanone?
6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 235.29 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 79921982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).