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

C13H13N3O2 — CID 797423

IUPAC1-(2-methylpropyl)chromeno[3,4-d]triazol-4-one
SMILESCC(C)Cn1nnc2c(=O)oc3ccccc3c21
InChIInChI=1S/C13H13N3O2/c1-8(2)7-16-12-9-5-3-4-6-10(9)18-13(17)11(12)14-15-16/h3-6,8H,7H2,1-2H3
InChIKeyQAUZEGHUGZIYKK-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.19
Rot. Bonds2

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

1-(2-methylpropyl)chromeno[3,4-d]triazol-4-one (PubChem CID 797423) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 1-(2-methylpropyl)chromeno[3,4-d]triazol-4-one.

Molecular Properties

Compound Name1-(2-methylpropyl)chromeno[3,4-d]triazol-4-one
PubChem CID797423
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name1-(2-methylpropyl)chromeno[3,4-d]triazol-4-one
SMILESCC(C)Cn1nnc2c(=O)oc3ccccc3c21
InChIInChI=1S/C13H13N3O2/c1-8(2)7-16-12-9-5-3-4-6-10(9)18-13(17)11(12)14-15-16/h3-6,8H,7H2,1-2H3
InChIKeyQAUZEGHUGZIYKK-UHFFFAOYSA-N
XLogP2.19
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.19
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-(2-methylpropyl)chromeno[3,4-d]triazol-4-one?
The IUPAC name of 1-(2-methylpropyl)chromeno[3,4-d]triazol-4-one (CID 797423) is 1-(2-methylpropyl)chromeno[3,4-d]triazol-4-one.
What is the SMILES notation for 1-(2-methylpropyl)chromeno[3,4-d]triazol-4-one?
The canonical SMILES for 1-(2-methylpropyl)chromeno[3,4-d]triazol-4-one is CC(C)Cn1nnc2c(=O)oc3ccccc3c21.
What is the InChIKey of 1-(2-methylpropyl)chromeno[3,4-d]triazol-4-one?
The InChIKey is QAUZEGHUGZIYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-8(2)7-16-12-9-5-3-4-6-10(9)18-13(17)11(12)14-15-16/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)chromeno[3,4-d]triazol-4-one?
1-(2-methylpropyl)chromeno[3,4-d]triazol-4-one has a molecular weight of 243.27 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)chromeno[3,4-d]triazol-4-one is sourced from PubChem (CID 797423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).