1-(2-hydroxyethyl)chromeno[3,4-d]triazol-4-one

C11H9N3O3 — CID 2254951

IUPAC1-(2-hydroxyethyl)chromeno[3,4-d]triazol-4-one
SMILESO=c1oc2ccccc2c2c1nnn2CCO
InChIInChI=1S/C11H9N3O3/c15-6-5-14-10-7-3-1-2-4-8(7)17-11(16)9(10)12-13-14/h1-4,15H,5-6H2
InChIKeyQZQOQRVWBXBSOT-UHFFFAOYSA-N
MW231.21 g/mol
LogP0.53
Rot. Bonds2

About 1-(2-hydroxyethyl)chromeno[3,4-d]triazol-4-one

1-(2-hydroxyethyl)chromeno[3,4-d]triazol-4-one (PubChem CID 2254951) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)chromeno[3,4-d]triazol-4-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)chromeno[3,4-d]triazol-4-one
PubChem CID2254951
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name1-(2-hydroxyethyl)chromeno[3,4-d]triazol-4-one
SMILESO=c1oc2ccccc2c2c1nnn2CCO
InChIInChI=1S/C11H9N3O3/c15-6-5-14-10-7-3-1-2-4-8(7)17-11(16)9(10)12-13-14/h1-4,15H,5-6H2
InChIKeyQZQOQRVWBXBSOT-UHFFFAOYSA-N
XLogP0.53
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-hydroxyethyl)chromeno[3,4-d]triazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)chromeno[3,4-d]triazol-4-one?
The IUPAC name of 1-(2-hydroxyethyl)chromeno[3,4-d]triazol-4-one (CID 2254951) is 1-(2-hydroxyethyl)chromeno[3,4-d]triazol-4-one.
What is the SMILES notation for 1-(2-hydroxyethyl)chromeno[3,4-d]triazol-4-one?
The canonical SMILES for 1-(2-hydroxyethyl)chromeno[3,4-d]triazol-4-one is O=c1oc2ccccc2c2c1nnn2CCO.
What is the InChIKey of 1-(2-hydroxyethyl)chromeno[3,4-d]triazol-4-one?
The InChIKey is QZQOQRVWBXBSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c15-6-5-14-10-7-3-1-2-4-8(7)17-11(16)9(10)12-13-14/h1-4,15H,5-6H2.
What are the key properties of 1-(2-hydroxyethyl)chromeno[3,4-d]triazol-4-one?
1-(2-hydroxyethyl)chromeno[3,4-d]triazol-4-one has a molecular weight of 231.21 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)chromeno[3,4-d]triazol-4-one is sourced from PubChem (CID 2254951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).