2H-chromeno[3,4-d]triazol-4-one

C9H5N3O2 — CID 3613756

IUPAC2H-chromeno[3,4-d]triazol-4-one
SMILESO=c1oc2ccccc2c2n[nH]nc12
InChIInChI=1S/C9H5N3O2/c13-9-8-7(10-12-11-8)5-3-1-2-4-6(5)14-9/h1-4H,(H,10,11,12)
InChIKeyYGEURFRKJHVNCQ-UHFFFAOYSA-N
MW187.16 g/mol
LogP1.06
Rot. Bonds

About 2H-chromeno[3,4-d]triazol-4-one

2H-chromeno[3,4-d]triazol-4-one (PubChem CID 3613756) has the molecular formula C9H5N3O2 and a molecular weight of 187.16 g/mol. Its IUPAC name is 2H-chromeno[3,4-d]triazol-4-one.

Molecular Properties

Compound Name2H-chromeno[3,4-d]triazol-4-one
PubChem CID3613756
Molecular FormulaC9H5N3O2
Molecular Weight187.16 g/mol
Exact Mass187.04
IUPAC Name2H-chromeno[3,4-d]triazol-4-one
SMILESO=c1oc2ccccc2c2n[nH]nc12
InChIInChI=1S/C9H5N3O2/c13-9-8-7(10-12-11-8)5-3-1-2-4-6(5)14-9/h1-4H,(H,10,11,12)
InChIKeyYGEURFRKJHVNCQ-UHFFFAOYSA-N
XLogP1.06
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-chromeno[3,4-d]triazol-4-one?
The IUPAC name of 2H-chromeno[3,4-d]triazol-4-one (CID 3613756) is 2H-chromeno[3,4-d]triazol-4-one.
What is the SMILES notation for 2H-chromeno[3,4-d]triazol-4-one?
The canonical SMILES for 2H-chromeno[3,4-d]triazol-4-one is O=c1oc2ccccc2c2n[nH]nc12.
What is the InChIKey of 2H-chromeno[3,4-d]triazol-4-one?
The InChIKey is YGEURFRKJHVNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O2/c13-9-8-7(10-12-11-8)5-3-1-2-4-6(5)14-9/h1-4H,(H,10,11,12).
What are the key properties of 2H-chromeno[3,4-d]triazol-4-one?
2H-chromeno[3,4-d]triazol-4-one has a molecular weight of 187.16 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-chromeno[3,4-d]triazol-4-one is sourced from PubChem (CID 3613756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).