7-(1H-1,2,4-triazol-5-ylmethyl)-1-oxa-2-azaspiro[4.5]decane

C11H18N4O — CID 70186276

IUPAC7-(1H-1,2,4-triazol-5-ylmethyl)-1-oxa-2-azaspiro[4.5]decane
SMILESc1n[nH]c(CC2CCCC3(CCNO3)C2)n1
InChIInChI=1S/C11H18N4O/c1-2-9(6-10-12-8-13-15-10)7-11(3-1)4-5-14-16-11/h8-9,14H,1-7H2,(H,12,13,15)
InChIKeyUOPKPBMLRYJBOZ-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.20
Rot. Bonds2

About 7-(1H-1,2,4-triazol-5-ylmethyl)-1-oxa-2-azaspiro[4.5]decane

7-(1H-1,2,4-triazol-5-ylmethyl)-1-oxa-2-azaspiro[4.5]decane (PubChem CID 70186276) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 7-(1H-1,2,4-triazol-5-ylmethyl)-1-oxa-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name7-(1H-1,2,4-triazol-5-ylmethyl)-1-oxa-2-azaspiro[4.5]decane
PubChem CID70186276
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name7-(1H-1,2,4-triazol-5-ylmethyl)-1-oxa-2-azaspiro[4.5]decane
SMILESc1n[nH]c(CC2CCCC3(CCNO3)C2)n1
InChIInChI=1S/C11H18N4O/c1-2-9(6-10-12-8-13-15-10)7-11(3-1)4-5-14-16-11/h8-9,14H,1-7H2,(H,12,13,15)
InChIKeyUOPKPBMLRYJBOZ-UHFFFAOYSA-N
XLogP1.20
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(1H-1,2,4-triazol-5-ylmethyl)-1-oxa-2-azaspiro[4.5]decane?
The IUPAC name of 7-(1H-1,2,4-triazol-5-ylmethyl)-1-oxa-2-azaspiro[4.5]decane (CID 70186276) is 7-(1H-1,2,4-triazol-5-ylmethyl)-1-oxa-2-azaspiro[4.5]decane.
What is the SMILES notation for 7-(1H-1,2,4-triazol-5-ylmethyl)-1-oxa-2-azaspiro[4.5]decane?
The canonical SMILES for 7-(1H-1,2,4-triazol-5-ylmethyl)-1-oxa-2-azaspiro[4.5]decane is c1n[nH]c(CC2CCCC3(CCNO3)C2)n1.
What is the InChIKey of 7-(1H-1,2,4-triazol-5-ylmethyl)-1-oxa-2-azaspiro[4.5]decane?
The InChIKey is UOPKPBMLRYJBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-2-9(6-10-12-8-13-15-10)7-11(3-1)4-5-14-16-11/h8-9,14H,1-7H2,(H,12,13,15).
What are the key properties of 7-(1H-1,2,4-triazol-5-ylmethyl)-1-oxa-2-azaspiro[4.5]decane?
7-(1H-1,2,4-triazol-5-ylmethyl)-1-oxa-2-azaspiro[4.5]decane has a molecular weight of 222.29 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-1,2,4-triazol-5-ylmethyl)-1-oxa-2-azaspiro[4.5]decane is sourced from PubChem (CID 70186276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).