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

C12H20N4O — CID 79911255

IUPAC6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanamine
SMILESNC(c1ncn[nH]1)C1CCOC2(CCCC2)C1
InChIInChI=1S/C12H20N4O/c13-10(11-14-8-15-16-11)9-3-6-17-12(7-9)4-1-2-5-12/h8-10H,1-7,13H2,(H,14,15,16)
InChIKeyVSOCVJBGRYCIQI-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.54
Rot. Bonds2

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

6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanamine (PubChem CID 79911255) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanamine.

Molecular Properties

Compound Name6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanamine
PubChem CID79911255
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanamine
SMILESNC(c1ncn[nH]1)C1CCOC2(CCCC2)C1
InChIInChI=1S/C12H20N4O/c13-10(11-14-8-15-16-11)9-3-6-17-12(7-9)4-1-2-5-12/h8-10H,1-7,13H2,(H,14,15,16)
InChIKeyVSOCVJBGRYCIQI-UHFFFAOYSA-N
XLogP1.54
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanamine?
The IUPAC name of 6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanamine (CID 79911255) is 6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanamine.
What is the SMILES notation for 6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanamine?
The canonical SMILES for 6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanamine is NC(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)methanamine?
The InChIKey is VSOCVJBGRYCIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c13-10(11-14-8-15-16-11)9-3-6-17-12(7-9)4-1-2-5-12/h8-10H,1-7,13H2,(H,14,15,16).
What are the key properties of 6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanamine?
6-oxaspiro[4.5]decan-9-yl(1H-1,2,4-triazol-5-yl)methanamine has a molecular weight of 236.32 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 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)methanamine is sourced from PubChem (CID 79911255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).