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

C9H15N3O3 — CID 137017891

IUPAC3-(4-ethoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOC1(c2n[nH]c(=O)[nH]2)CCOCC1
InChIInChI=1S/C9H15N3O3/c1-2-15-9(3-5-14-6-4-9)7-10-8(13)12-11-7/h2-6H2,1H3,(H2,10,11,12,13)
InChIKeyMURMMXQQKFWEHV-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.14
Rot. Bonds3

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

3-(4-ethoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137017891) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-(4-ethoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-ethoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137017891
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name3-(4-ethoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOC1(c2n[nH]c(=O)[nH]2)CCOCC1
InChIInChI=1S/C9H15N3O3/c1-2-15-9(3-5-14-6-4-9)7-10-8(13)12-11-7/h2-6H2,1H3,(H2,10,11,12,13)
InChIKeyMURMMXQQKFWEHV-UHFFFAOYSA-N
XLogP0.14
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.14
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-Methoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017894

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-ethoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one (CID 137017891) is 3-(4-ethoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-ethoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-ethoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one is CCOC1(c2n[nH]c(=O)[nH]2)CCOCC1.
What is the InChIKey of 3-(4-ethoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is MURMMXQQKFWEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-2-15-9(3-5-14-6-4-9)7-10-8(13)12-11-7/h2-6H2,1H3,(H2,10,11,12,13).
What are the key properties of 3-(4-ethoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(4-ethoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 213.24 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137017891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).