3-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one

C9H14N4O2 — CID 137205612

IUPAC3-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCOCC23CC3)[nH]1
InChIInChI=1S/C9H14N4O2/c14-8-10-7(11-12-8)5-13-3-4-15-6-9(13)1-2-9/h1-6H2,(H2,10,11,12,14)
InChIKeyHHQPBLZJSQSJEI-UHFFFAOYSA-N
MW210.24 g/mol
LogP-0.54
Rot. Bonds2

About 3-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137205612) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 3-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137205612
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name3-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCOCC23CC3)[nH]1
InChIInChI=1S/C9H14N4O2/c14-8-10-7(11-12-8)5-13-3-4-15-6-9(13)1-2-9/h1-6H2,(H2,10,11,12,14)
InChIKeyHHQPBLZJSQSJEI-UHFFFAOYSA-N
XLogP-0.54
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Morpholin-4-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136629424
3-(8-Oxa-5-azaspiro[3.5]nonan-5-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137214696

Frequently Asked Questions

What is the IUPAC name of 3-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 137205612) is 3-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CN2CCOCC23CC3)[nH]1.
What is the InChIKey of 3-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is HHQPBLZJSQSJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c14-8-10-7(11-12-8)5-13-3-4-15-6-9(13)1-2-9/h1-6H2,(H2,10,11,12,14).
What are the key properties of 3-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 210.24 g/mol, XLogP of -0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137205612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).