1-(2-hydroxyethoxymethyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one

C13H13N5O3 — CID 71589124

IUPAC1-(2-hydroxyethoxymethyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
SMILESO=c1c(-c2ccccc2)nn(COCCO)c2ncnn12
InChIInChI=1S/C13H13N5O3/c19-6-7-21-9-17-13-14-8-15-18(13)12(20)11(16-17)10-4-2-1-3-5-10/h1-5,8,19H,6-7,9H2
InChIKeyMXBYTHMRFQNWQI-UHFFFAOYSA-N
MW287.28 g/mol
LogP-0.08
Rot. Bonds5

About 1-(2-hydroxyethoxymethyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one

1-(2-hydroxyethoxymethyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one (PubChem CID 71589124) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-(2-hydroxyethoxymethyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name1-(2-hydroxyethoxymethyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
PubChem CID71589124
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name1-(2-hydroxyethoxymethyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
SMILESO=c1c(-c2ccccc2)nn(COCCO)c2ncnn12
InChIInChI=1S/C13H13N5O3/c19-6-7-21-9-17-13-14-8-15-18(13)12(20)11(16-17)10-4-2-1-3-5-10/h1-5,8,19H,6-7,9H2
InChIKeyMXBYTHMRFQNWQI-UHFFFAOYSA-N
XLogP-0.08
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethoxymethyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The IUPAC name of 1-(2-hydroxyethoxymethyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one (CID 71589124) is 1-(2-hydroxyethoxymethyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one.
What is the SMILES notation for 1-(2-hydroxyethoxymethyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The canonical SMILES for 1-(2-hydroxyethoxymethyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one is O=c1c(-c2ccccc2)nn(COCCO)c2ncnn12.
What is the InChIKey of 1-(2-hydroxyethoxymethyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
The InChIKey is MXBYTHMRFQNWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c19-6-7-21-9-17-13-14-8-15-18(13)12(20)11(16-17)10-4-2-1-3-5-10/h1-5,8,19H,6-7,9H2.
What are the key properties of 1-(2-hydroxyethoxymethyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one?
1-(2-hydroxyethoxymethyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one has a molecular weight of 287.28 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxymethyl)-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one is sourced from PubChem (CID 71589124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).