3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one

C17H11N3O2 — CID 915770

IUPAC3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H11N3O2/c21-17-13(10-12-8-4-5-9-14(12)22-17)16-18-15(19-20-16)11-6-2-1-3-7-11/h1-10H,(H,18,19,20)
InChIKeyRNGGDGIZTFNMLZ-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.25
Rot. Bonds2

About 3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one

3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one (PubChem CID 915770) has the molecular formula C17H11N3O2 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one.

Molecular Properties

Compound Name3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one
PubChem CID915770
Molecular FormulaC17H11N3O2
Molecular Weight289.29 g/mol
Exact Mass289.09
IUPAC Name3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H11N3O2/c21-17-13(10-12-8-4-5-9-14(12)22-17)16-18-15(19-20-16)11-6-2-1-3-7-11/h1-10H,(H,18,19,20)
InChIKeyRNGGDGIZTFNMLZ-UHFFFAOYSA-N
XLogP3.25
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.25
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 3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one?
The IUPAC name of 3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one (CID 915770) is 3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one.
What is the SMILES notation for 3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one?
The canonical SMILES for 3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one is O=c1oc2ccccc2cc1-c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one?
The InChIKey is RNGGDGIZTFNMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2/c21-17-13(10-12-8-4-5-9-14(12)22-17)16-18-15(19-20-16)11-6-2-1-3-7-11/h1-10H,(H,18,19,20).
What are the key properties of 3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one?
3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one has a molecular weight of 289.29 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one is sourced from PubChem (CID 915770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).