1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine

C13H22N4O — CID 79911169

IUPAC1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine
SMILESNC(c1ncn[nH]1)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C13H22N4O/c14-11(12-15-9-16-17-12)10-4-7-18-13(8-10)5-2-1-3-6-13/h9-11H,1-8,14H2,(H,15,16,17)
InChIKeyAFVUXDDCBVOBOT-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.93
Rot. Bonds2

About 1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine

1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine (PubChem CID 79911169) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine.

Molecular Properties

Compound Name1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine
PubChem CID79911169
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine
SMILESNC(c1ncn[nH]1)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C13H22N4O/c14-11(12-15-9-16-17-12)10-4-7-18-13(8-10)5-2-1-3-6-13/h9-11H,1-8,14H2,(H,15,16,17)
InChIKeyAFVUXDDCBVOBOT-UHFFFAOYSA-N
XLogP1.93
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine?
The IUPAC name of 1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine (CID 79911169) is 1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine.
What is the SMILES notation for 1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine?
The canonical SMILES for 1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine is NC(c1ncn[nH]1)C1CCOC2(CCCCC2)C1.
What is the InChIKey of 1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine?
The InChIKey is AFVUXDDCBVOBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c14-11(12-15-9-16-17-12)10-4-7-18-13(8-10)5-2-1-3-6-13/h9-11H,1-8,14H2,(H,15,16,17).
What are the key properties of 1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine?
1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine has a molecular weight of 250.35 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine is sourced from PubChem (CID 79911169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).