2-(8-hydroxyspiro[4.5]decan-10-yl)-4-methyl-1,2,4-triazol-3-one

C13H21N3O2 — CID 165497835

IUPAC2-(8-hydroxyspiro[4.5]decan-10-yl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(C2CC(O)CCC23CCCC3)c1=O
InChIInChI=1S/C13H21N3O2/c1-15-9-14-16(12(15)18)11-8-10(17)4-7-13(11)5-2-3-6-13/h9-11,17H,2-8H2,1H3
InChIKeyZNNKUICNLVNFIP-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.23
Rot. Bonds1

About 2-(8-hydroxyspiro[4.5]decan-10-yl)-4-methyl-1,2,4-triazol-3-one

2-(8-hydroxyspiro[4.5]decan-10-yl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 165497835) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(8-hydroxyspiro[4.5]decan-10-yl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(8-hydroxyspiro[4.5]decan-10-yl)-4-methyl-1,2,4-triazol-3-one
PubChem CID165497835
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-(8-hydroxyspiro[4.5]decan-10-yl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(C2CC(O)CCC23CCCC3)c1=O
InChIInChI=1S/C13H21N3O2/c1-15-9-14-16(12(15)18)11-8-10(17)4-7-13(11)5-2-3-6-13/h9-11,17H,2-8H2,1H3
InChIKeyZNNKUICNLVNFIP-UHFFFAOYSA-N
XLogP1.23
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(8-hydroxyspiro[4.5]decan-10-yl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(8-hydroxyspiro[4.5]decan-10-yl)-4-methyl-1,2,4-triazol-3-one (CID 165497835) is 2-(8-hydroxyspiro[4.5]decan-10-yl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(8-hydroxyspiro[4.5]decan-10-yl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(8-hydroxyspiro[4.5]decan-10-yl)-4-methyl-1,2,4-triazol-3-one is Cn1cnn(C2CC(O)CCC23CCCC3)c1=O.
What is the InChIKey of 2-(8-hydroxyspiro[4.5]decan-10-yl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is ZNNKUICNLVNFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-15-9-14-16(12(15)18)11-8-10(17)4-7-13(11)5-2-3-6-13/h9-11,17H,2-8H2,1H3.
What are the key properties of 2-(8-hydroxyspiro[4.5]decan-10-yl)-4-methyl-1,2,4-triazol-3-one?
2-(8-hydroxyspiro[4.5]decan-10-yl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 251.33 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-hydroxyspiro[4.5]decan-10-yl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 165497835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).