7-[[1-(3-chlorophenyl)triazol-4-yl]methoxy]chromen-2-one

C18H12ClN3O3 — CID 122192672

IUPAC7-[[1-(3-chlorophenyl)triazol-4-yl]methoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCc3cn(-c4cccc(Cl)c4)nn3)cc2o1
InChIInChI=1S/C18H12ClN3O3/c19-13-2-1-3-15(8-13)22-10-14(20-21-22)11-24-16-6-4-12-5-7-18(23)25-17(12)9-16/h1-10H,11H2
InChIKeyMCWLIUONRNBVEQ-UHFFFAOYSA-N
MW353.77 g/mol
LogP3.61
Rot. Bonds4

About 7-[[1-(3-chlorophenyl)triazol-4-yl]methoxy]chromen-2-one

7-[[1-(3-chlorophenyl)triazol-4-yl]methoxy]chromen-2-one (PubChem CID 122192672) has the molecular formula C18H12ClN3O3 and a molecular weight of 353.77 g/mol. Its IUPAC name is 7-[[1-(3-chlorophenyl)triazol-4-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name7-[[1-(3-chlorophenyl)triazol-4-yl]methoxy]chromen-2-one
PubChem CID122192672
Molecular FormulaC18H12ClN3O3
Molecular Weight353.77 g/mol
Exact Mass353.06
IUPAC Name7-[[1-(3-chlorophenyl)triazol-4-yl]methoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCc3cn(-c4cccc(Cl)c4)nn3)cc2o1
InChIInChI=1S/C18H12ClN3O3/c19-13-2-1-3-15(8-13)22-10-14(20-21-22)11-24-16-6-4-12-5-7-18(23)25-17(12)9-16/h1-10H,11H2
InChIKeyMCWLIUONRNBVEQ-UHFFFAOYSA-N
XLogP3.61
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-(3-chlorophenyl)triazol-4-yl]methoxy]chromen-2-one?
The IUPAC name of 7-[[1-(3-chlorophenyl)triazol-4-yl]methoxy]chromen-2-one (CID 122192672) is 7-[[1-(3-chlorophenyl)triazol-4-yl]methoxy]chromen-2-one.
What is the SMILES notation for 7-[[1-(3-chlorophenyl)triazol-4-yl]methoxy]chromen-2-one?
The canonical SMILES for 7-[[1-(3-chlorophenyl)triazol-4-yl]methoxy]chromen-2-one is O=c1ccc2ccc(OCc3cn(-c4cccc(Cl)c4)nn3)cc2o1.
What is the InChIKey of 7-[[1-(3-chlorophenyl)triazol-4-yl]methoxy]chromen-2-one?
The InChIKey is MCWLIUONRNBVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O3/c19-13-2-1-3-15(8-13)22-10-14(20-21-22)11-24-16-6-4-12-5-7-18(23)25-17(12)9-16/h1-10H,11H2.
What are the key properties of 7-[[1-(3-chlorophenyl)triazol-4-yl]methoxy]chromen-2-one?
7-[[1-(3-chlorophenyl)triazol-4-yl]methoxy]chromen-2-one has a molecular weight of 353.77 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(3-chlorophenyl)triazol-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 122192672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).