4-[6-(3-ethoxyphenoxy)-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one

C16H16N4O3 — CID 72704328

IUPAC4-[6-(3-ethoxyphenoxy)-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCCOc1cccc(Oc2ccc(-n3c(C)n[nH]c3=O)cn2)c1
InChIInChI=1S/C16H16N4O3/c1-3-22-13-5-4-6-14(9-13)23-15-8-7-12(10-17-15)20-11(2)18-19-16(20)21/h4-10H,3H2,1-2H3,(H,19,21)
InChIKeyUZSIMZNVYNSULT-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.46
Rot. Bonds5

About 4-[6-(3-ethoxyphenoxy)-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one

4-[6-(3-ethoxyphenoxy)-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 72704328) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-[6-(3-ethoxyphenoxy)-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[6-(3-ethoxyphenoxy)-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID72704328
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name4-[6-(3-ethoxyphenoxy)-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCCOc1cccc(Oc2ccc(-n3c(C)n[nH]c3=O)cn2)c1
InChIInChI=1S/C16H16N4O3/c1-3-22-13-5-4-6-14(9-13)23-15-8-7-12(10-17-15)20-11(2)18-19-16(20)21/h4-10H,3H2,1-2H3,(H,19,21)
InChIKeyUZSIMZNVYNSULT-UHFFFAOYSA-N
XLogP2.46
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-ethoxyphenoxy)-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[6-(3-ethoxyphenoxy)-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one (CID 72704328) is 4-[6-(3-ethoxyphenoxy)-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[6-(3-ethoxyphenoxy)-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[6-(3-ethoxyphenoxy)-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one is CCOc1cccc(Oc2ccc(-n3c(C)n[nH]c3=O)cn2)c1.
What is the InChIKey of 4-[6-(3-ethoxyphenoxy)-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is UZSIMZNVYNSULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-3-22-13-5-4-6-14(9-13)23-15-8-7-12(10-17-15)20-11(2)18-19-16(20)21/h4-10H,3H2,1-2H3,(H,19,21).
What are the key properties of 4-[6-(3-ethoxyphenoxy)-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one?
4-[6-(3-ethoxyphenoxy)-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 312.33 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-ethoxyphenoxy)-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 72704328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).