3-(1-benzyltriazol-4-yl)chromen-2-one

C18H13N3O2 — CID 71541027

IUPAC3-(1-benzyltriazol-4-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C18H13N3O2/c22-18-15(10-14-8-4-5-9-17(14)23-18)16-12-21(20-19-16)11-13-6-2-1-3-7-13/h1-10,12H,11H2
InChIKeyJBIJFKGSWQGPGP-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.10
Rot. Bonds3

About 3-(1-benzyltriazol-4-yl)chromen-2-one

3-(1-benzyltriazol-4-yl)chromen-2-one (PubChem CID 71541027) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-(1-benzyltriazol-4-yl)chromen-2-one.

Molecular Properties

Compound Name3-(1-benzyltriazol-4-yl)chromen-2-one
PubChem CID71541027
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name3-(1-benzyltriazol-4-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C18H13N3O2/c22-18-15(10-14-8-4-5-9-17(14)23-18)16-12-21(20-19-16)11-13-6-2-1-3-7-13/h1-10,12H,11H2
InChIKeyJBIJFKGSWQGPGP-UHFFFAOYSA-N
XLogP3.10
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.10
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 3-(1-benzyltriazol-4-yl)chromen-2-one?
The IUPAC name of 3-(1-benzyltriazol-4-yl)chromen-2-one (CID 71541027) is 3-(1-benzyltriazol-4-yl)chromen-2-one.
What is the SMILES notation for 3-(1-benzyltriazol-4-yl)chromen-2-one?
The canonical SMILES for 3-(1-benzyltriazol-4-yl)chromen-2-one is O=c1oc2ccccc2cc1-c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 3-(1-benzyltriazol-4-yl)chromen-2-one?
The InChIKey is JBIJFKGSWQGPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c22-18-15(10-14-8-4-5-9-17(14)23-18)16-12-21(20-19-16)11-13-6-2-1-3-7-13/h1-10,12H,11H2.
What are the key properties of 3-(1-benzyltriazol-4-yl)chromen-2-one?
3-(1-benzyltriazol-4-yl)chromen-2-one has a molecular weight of 303.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyltriazol-4-yl)chromen-2-one is sourced from PubChem (CID 71541027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).