3-(4-methoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one

C8H13N3O3 — CID 137017894

IUPAC3-(4-methoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOC1(c2n[nH]c(=O)[nH]2)CCOCC1
InChIInChI=1S/C8H13N3O3/c1-13-8(2-4-14-5-3-8)6-9-7(12)11-10-6/h2-5H2,1H3,(H2,9,10,11,12)
InChIKeyDJLUJWDGIXYGOY-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.25
Rot. Bonds2

About 3-(4-methoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one

3-(4-methoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137017894) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-(4-methoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-methoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137017894
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name3-(4-methoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOC1(c2n[nH]c(=O)[nH]2)CCOCC1
InChIInChI=1S/C8H13N3O3/c1-13-8(2-4-14-5-3-8)6-9-7(12)11-10-6/h2-5H2,1H3,(H2,9,10,11,12)
InChIKeyDJLUJWDGIXYGOY-UHFFFAOYSA-N
XLogP-0.25
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-Methyloxan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136288562
3-(3-Methoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017880
3-(1-Ethoxycyclopentyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017881
3-(2-Ethoxybutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017887
3-(1-Ethoxycyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017888
3-(3-Ethoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017890
3-(4-Ethoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017891

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-methoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one (CID 137017894) is 3-(4-methoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-methoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-methoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one is COC1(c2n[nH]c(=O)[nH]2)CCOCC1.
What is the InChIKey of 3-(4-methoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is DJLUJWDGIXYGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-13-8(2-4-14-5-3-8)6-9-7(12)11-10-6/h2-5H2,1H3,(H2,9,10,11,12).
What are the key properties of 3-(4-methoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(4-methoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 199.21 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137017894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).