1-(5-oxaspiro[3.5]nonan-8-yl)-1,2,4-triazole-3-carbonitrile

C11H14N4O — CID 79920603

IUPAC1-(5-oxaspiro[3.5]nonan-8-yl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(C2CCOC3(CCC3)C2)n1
InChIInChI=1S/C11H14N4O/c12-7-10-13-8-15(14-10)9-2-5-16-11(6-9)3-1-4-11/h8-9H,1-6H2
InChIKeySHVJLPFQLFRQID-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.42
Rot. Bonds1

About 1-(5-oxaspiro[3.5]nonan-8-yl)-1,2,4-triazole-3-carbonitrile

1-(5-oxaspiro[3.5]nonan-8-yl)-1,2,4-triazole-3-carbonitrile (PubChem CID 79920603) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-(5-oxaspiro[3.5]nonan-8-yl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(5-oxaspiro[3.5]nonan-8-yl)-1,2,4-triazole-3-carbonitrile
PubChem CID79920603
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name1-(5-oxaspiro[3.5]nonan-8-yl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(C2CCOC3(CCC3)C2)n1
InChIInChI=1S/C11H14N4O/c12-7-10-13-8-15(14-10)9-2-5-16-11(6-9)3-1-4-11/h8-9H,1-6H2
InChIKeySHVJLPFQLFRQID-UHFFFAOYSA-N
XLogP1.42
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-cycloheptyl-1,2,4-triazole-3-carbonitrile
CID 82924529
3-methyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
CID 79920836
1-(5-oxaspiro[3.5]nonan-8-yl)imidazol-4-amine
CID 165465012
1-[3-cyano-3-(ethylamino)cyclohexyl]-1,2,4-triazole-3-carbonitrile
CID 79624945
4-(1-chloroethyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole
CID 79919589
4-chloro-1-(6-oxaspiro[4.5]decan-9-yl)pyrazol-3-amine
CID 79903866
4-bromo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazol-3-amine
CID 79903564
4-bromo-3-iodo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
CID 79907677
1-(4-methylcyclohexyl)-1,2,4-triazole-3-carbonitrile
CID 64773861
1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid
CID 79893998
5-cyclopropyl-1-(5-oxaspiro[3.5]nonan-8-yl)imidazole
CID 116811722
3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole
CID 79919153

Frequently Asked Questions

What is the IUPAC name of 1-(5-oxaspiro[3.5]nonan-8-yl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(5-oxaspiro[3.5]nonan-8-yl)-1,2,4-triazole-3-carbonitrile (CID 79920603) is 1-(5-oxaspiro[3.5]nonan-8-yl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(5-oxaspiro[3.5]nonan-8-yl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(5-oxaspiro[3.5]nonan-8-yl)-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(C2CCOC3(CCC3)C2)n1.
What is the InChIKey of 1-(5-oxaspiro[3.5]nonan-8-yl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is SHVJLPFQLFRQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c12-7-10-13-8-15(14-10)9-2-5-16-11(6-9)3-1-4-11/h8-9H,1-6H2.
What are the key properties of 1-(5-oxaspiro[3.5]nonan-8-yl)-1,2,4-triazole-3-carbonitrile?
1-(5-oxaspiro[3.5]nonan-8-yl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 218.26 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxaspiro[3.5]nonan-8-yl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 79920603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).