6-[(1-phenyltriazol-4-yl)methoxy]chromen-2-one

C18H13N3O3 — CID 118709902

IUPAC6-[(1-phenyltriazol-4-yl)methoxy]chromen-2-one
SMILESO=c1ccc2cc(OCc3cn(-c4ccccc4)nn3)ccc2o1
InChIInChI=1S/C18H13N3O3/c22-18-9-6-13-10-16(7-8-17(13)24-18)23-12-14-11-21(20-19-14)15-4-2-1-3-5-15/h1-11H,12H2
InChIKeyNELVSFXHYLPJPO-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.95
Rot. Bonds4

About 6-[(1-phenyltriazol-4-yl)methoxy]chromen-2-one

6-[(1-phenyltriazol-4-yl)methoxy]chromen-2-one (PubChem CID 118709902) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 6-[(1-phenyltriazol-4-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name6-[(1-phenyltriazol-4-yl)methoxy]chromen-2-one
PubChem CID118709902
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name6-[(1-phenyltriazol-4-yl)methoxy]chromen-2-one
SMILESO=c1ccc2cc(OCc3cn(-c4ccccc4)nn3)ccc2o1
InChIInChI=1S/C18H13N3O3/c22-18-9-6-13-10-16(7-8-17(13)24-18)23-12-14-11-21(20-19-14)15-4-2-1-3-5-15/h1-11H,12H2
InChIKeyNELVSFXHYLPJPO-UHFFFAOYSA-N
XLogP2.95
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(1-phenyltriazol-4-yl)methoxy]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(1-phenyltriazol-4-yl)methoxy]chromen-2-one?
The IUPAC name of 6-[(1-phenyltriazol-4-yl)methoxy]chromen-2-one (CID 118709902) is 6-[(1-phenyltriazol-4-yl)methoxy]chromen-2-one.
What is the SMILES notation for 6-[(1-phenyltriazol-4-yl)methoxy]chromen-2-one?
The canonical SMILES for 6-[(1-phenyltriazol-4-yl)methoxy]chromen-2-one is O=c1ccc2cc(OCc3cn(-c4ccccc4)nn3)ccc2o1.
What is the InChIKey of 6-[(1-phenyltriazol-4-yl)methoxy]chromen-2-one?
The InChIKey is NELVSFXHYLPJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c22-18-9-6-13-10-16(7-8-17(13)24-18)23-12-14-11-21(20-19-14)15-4-2-1-3-5-15/h1-11H,12H2.
What are the key properties of 6-[(1-phenyltriazol-4-yl)methoxy]chromen-2-one?
6-[(1-phenyltriazol-4-yl)methoxy]chromen-2-one has a molecular weight of 319.32 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-phenyltriazol-4-yl)methoxy]chromen-2-one is sourced from PubChem (CID 118709902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).