3-(2H-triazol-4-ylmethoxy)-2-azaspiro[3.3]heptane

C9H14N4O — CID 163404526

IUPAC3-(2H-triazol-4-ylmethoxy)-2-azaspiro[3.3]heptane
SMILESc1n[nH]nc1COC1NCC12CCC2
InChIInChI=1S/C9H14N4O/c1-2-9(3-1)6-10-8(9)14-5-7-4-11-13-12-7/h4,8,10H,1-3,5-6H2,(H,11,12,13)
InChIKeyNQDOOFFWLFZUBS-UHFFFAOYSA-N
MW194.24 g/mol
LogP0.42
Rot. Bonds3

About 3-(2H-triazol-4-ylmethoxy)-2-azaspiro[3.3]heptane

3-(2H-triazol-4-ylmethoxy)-2-azaspiro[3.3]heptane (PubChem CID 163404526) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is 3-(2H-triazol-4-ylmethoxy)-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name3-(2H-triazol-4-ylmethoxy)-2-azaspiro[3.3]heptane
PubChem CID163404526
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name3-(2H-triazol-4-ylmethoxy)-2-azaspiro[3.3]heptane
SMILESc1n[nH]nc1COC1NCC12CCC2
InChIInChI=1S/C9H14N4O/c1-2-9(3-1)6-10-8(9)14-5-7-4-11-13-12-7/h4,8,10H,1-3,5-6H2,(H,11,12,13)
InChIKeyNQDOOFFWLFZUBS-UHFFFAOYSA-N
XLogP0.42
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2H-triazol-4-ylmethoxy)-2-azaspiro[3.3]heptane?
The IUPAC name of 3-(2H-triazol-4-ylmethoxy)-2-azaspiro[3.3]heptane (CID 163404526) is 3-(2H-triazol-4-ylmethoxy)-2-azaspiro[3.3]heptane.
What is the SMILES notation for 3-(2H-triazol-4-ylmethoxy)-2-azaspiro[3.3]heptane?
The canonical SMILES for 3-(2H-triazol-4-ylmethoxy)-2-azaspiro[3.3]heptane is c1n[nH]nc1COC1NCC12CCC2.
What is the InChIKey of 3-(2H-triazol-4-ylmethoxy)-2-azaspiro[3.3]heptane?
The InChIKey is NQDOOFFWLFZUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O/c1-2-9(3-1)6-10-8(9)14-5-7-4-11-13-12-7/h4,8,10H,1-3,5-6H2,(H,11,12,13).
What are the key properties of 3-(2H-triazol-4-ylmethoxy)-2-azaspiro[3.3]heptane?
3-(2H-triazol-4-ylmethoxy)-2-azaspiro[3.3]heptane has a molecular weight of 194.24 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-triazol-4-ylmethoxy)-2-azaspiro[3.3]heptane is sourced from PubChem (CID 163404526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).