1-propan-2-ylchromeno[3,4-d]triazol-4-one

C12H11N3O2 — CID 845298

IUPAC1-propan-2-ylchromeno[3,4-d]triazol-4-one
SMILESCC(C)n1nnc2c(=O)oc3ccccc3c21
InChIInChI=1S/C12H11N3O2/c1-7(2)15-11-8-5-3-4-6-9(8)17-12(16)10(11)13-14-15/h3-7H,1-2H3
InChIKeyXMWNQUJSVGGSFV-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.12
Rot. Bonds1

About 1-propan-2-ylchromeno[3,4-d]triazol-4-one

1-propan-2-ylchromeno[3,4-d]triazol-4-one (PubChem CID 845298) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 1-propan-2-ylchromeno[3,4-d]triazol-4-one.

Molecular Properties

Compound Name1-propan-2-ylchromeno[3,4-d]triazol-4-one
PubChem CID845298
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name1-propan-2-ylchromeno[3,4-d]triazol-4-one
SMILESCC(C)n1nnc2c(=O)oc3ccccc3c21
InChIInChI=1S/C12H11N3O2/c1-7(2)15-11-8-5-3-4-6-9(8)17-12(16)10(11)13-14-15/h3-7H,1-2H3
InChIKeyXMWNQUJSVGGSFV-UHFFFAOYSA-N
XLogP2.12
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylchromeno[3,4-d]triazol-4-one?
The IUPAC name of 1-propan-2-ylchromeno[3,4-d]triazol-4-one (CID 845298) is 1-propan-2-ylchromeno[3,4-d]triazol-4-one.
What is the SMILES notation for 1-propan-2-ylchromeno[3,4-d]triazol-4-one?
The canonical SMILES for 1-propan-2-ylchromeno[3,4-d]triazol-4-one is CC(C)n1nnc2c(=O)oc3ccccc3c21.
What is the InChIKey of 1-propan-2-ylchromeno[3,4-d]triazol-4-one?
The InChIKey is XMWNQUJSVGGSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-7(2)15-11-8-5-3-4-6-9(8)17-12(16)10(11)13-14-15/h3-7H,1-2H3.
What are the key properties of 1-propan-2-ylchromeno[3,4-d]triazol-4-one?
1-propan-2-ylchromeno[3,4-d]triazol-4-one has a molecular weight of 229.24 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylchromeno[3,4-d]triazol-4-one is sourced from PubChem (CID 845298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).