5-[[(1E,4Z,6Z)-5-ethylcycloocta-1,4,6-trien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C16H18N4O2 — CID 143995504

IUPAC5-[[(1E,4Z,6Z)-5-ethylcycloocta-1,4,6-trien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC1=C/C/C=C(/OCc2cc(=O)n3[nH]cnc3n2)C/C=C\1
InChIInChI=1S/C16H18N4O2/c1-2-12-5-3-7-14(8-4-6-12)22-10-13-9-15(21)20-16(19-13)17-11-18-20/h3,5-6,8-9,11H,2,4,7,10H2,1H3,(H,17,18,19)/b5-3-,12-6-,14-8+
InChIKeyQETYOSDKXMONQR-YUKQWRBPSA-N
MW298.35 g/mol
LogP2.50
Rot. Bonds4

About 5-[[(1E,4Z,6Z)-5-ethylcycloocta-1,4,6-trien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[(1E,4Z,6Z)-5-ethylcycloocta-1,4,6-trien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 143995504) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 5-[[(1E,4Z,6Z)-5-ethylcycloocta-1,4,6-trien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[(1E,4Z,6Z)-5-ethylcycloocta-1,4,6-trien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID143995504
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name5-[[(1E,4Z,6Z)-5-ethylcycloocta-1,4,6-trien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC1=C/C/C=C(/OCc2cc(=O)n3[nH]cnc3n2)C/C=C\1
InChIInChI=1S/C16H18N4O2/c1-2-12-5-3-7-14(8-4-6-12)22-10-13-9-15(21)20-16(19-13)17-11-18-20/h3,5-6,8-9,11H,2,4,7,10H2,1H3,(H,17,18,19)/b5-3-,12-6-,14-8+
InChIKeyQETYOSDKXMONQR-YUKQWRBPSA-N
XLogP2.50
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1E,4Z,6Z)-5-ethylcycloocta-1,4,6-trien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[(1E,4Z,6Z)-5-ethylcycloocta-1,4,6-trien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 143995504) is 5-[[(1E,4Z,6Z)-5-ethylcycloocta-1,4,6-trien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[(1E,4Z,6Z)-5-ethylcycloocta-1,4,6-trien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[(1E,4Z,6Z)-5-ethylcycloocta-1,4,6-trien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCC1=C/C/C=C(/OCc2cc(=O)n3[nH]cnc3n2)C/C=C\1.
What is the InChIKey of 5-[[(1E,4Z,6Z)-5-ethylcycloocta-1,4,6-trien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QETYOSDKXMONQR-YUKQWRBPSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-2-12-5-3-7-14(8-4-6-12)22-10-13-9-15(21)20-16(19-13)17-11-18-20/h3,5-6,8-9,11H,2,4,7,10H2,1H3,(H,17,18,19)/b5-3-,12-6-,14-8+.
What are the key properties of 5-[[(1E,4Z,6Z)-5-ethylcycloocta-1,4,6-trien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[(1E,4Z,6Z)-5-ethylcycloocta-1,4,6-trien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 298.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1E,4Z,6Z)-5-ethylcycloocta-1,4,6-trien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 143995504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).