4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methoxy]chromen-2-one

C16H11N3O3S — CID 71496184

IUPAC4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methoxy]chromen-2-one
SMILESO=c1cc(OCc2nc(-c3cccs3)n[nH]2)c2ccccc2o1
InChIInChI=1S/C16H11N3O3S/c20-15-8-12(10-4-1-2-5-11(10)22-15)21-9-14-17-16(19-18-14)13-6-3-7-23-13/h1-8H,9H2,(H,17,18,19)
InChIKeyPQUINLAPDOMWTM-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.22
Rot. Bonds4

About 4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methoxy]chromen-2-one

4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methoxy]chromen-2-one (PubChem CID 71496184) has the molecular formula C16H11N3O3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methoxy]chromen-2-one
PubChem CID71496184
Molecular FormulaC16H11N3O3S
Molecular Weight325.35 g/mol
Exact Mass325.05
IUPAC Name4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methoxy]chromen-2-one
SMILESO=c1cc(OCc2nc(-c3cccs3)n[nH]2)c2ccccc2o1
InChIInChI=1S/C16H11N3O3S/c20-15-8-12(10-4-1-2-5-11(10)22-15)21-9-14-17-16(19-18-14)13-6-3-7-23-13/h1-8H,9H2,(H,17,18,19)
InChIKeyPQUINLAPDOMWTM-UHFFFAOYSA-N
XLogP3.22
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
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 4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methoxy]chromen-2-one?
The IUPAC name of 4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methoxy]chromen-2-one (CID 71496184) is 4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methoxy]chromen-2-one.
What is the SMILES notation for 4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methoxy]chromen-2-one?
The canonical SMILES for 4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methoxy]chromen-2-one is O=c1cc(OCc2nc(-c3cccs3)n[nH]2)c2ccccc2o1.
What is the InChIKey of 4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methoxy]chromen-2-one?
The InChIKey is PQUINLAPDOMWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3S/c20-15-8-12(10-4-1-2-5-11(10)22-15)21-9-14-17-16(19-18-14)13-6-3-7-23-13/h1-8H,9H2,(H,17,18,19).
What are the key properties of 4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methoxy]chromen-2-one?
4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methoxy]chromen-2-one has a molecular weight of 325.35 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methoxy]chromen-2-one is sourced from PubChem (CID 71496184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).