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

C21H19N3O6 — CID 71496181

IUPAC4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]chromen-2-one
SMILESCOc1cc(-c2n[nH]c(COc3cc(=O)oc4ccccc34)n2)cc(OC)c1OC
InChIInChI=1S/C21H19N3O6/c1-26-16-8-12(9-17(27-2)20(16)28-3)21-22-18(23-24-21)11-29-15-10-19(25)30-14-7-5-4-6-13(14)15/h4-10H,11H2,1-3H3,(H,22,23,24)
InChIKeyYWHWPLXIOYPXID-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.18
Rot. Bonds7

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

4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]chromen-2-one (PubChem CID 71496181) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is 4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]chromen-2-one
PubChem CID71496181
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]chromen-2-one
SMILESCOc1cc(-c2n[nH]c(COc3cc(=O)oc4ccccc34)n2)cc(OC)c1OC
InChIInChI=1S/C21H19N3O6/c1-26-16-8-12(9-17(27-2)20(16)28-3)21-22-18(23-24-21)11-29-15-10-19(25)30-14-7-5-4-6-13(14)15/h4-10H,11H2,1-3H3,(H,22,23,24)
InChIKeyYWHWPLXIOYPXID-UHFFFAOYSA-N
XLogP3.18
TPSA108.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]chromen-2-one?
The IUPAC name of 4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]chromen-2-one (CID 71496181) is 4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]chromen-2-one.
What is the SMILES notation for 4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]chromen-2-one?
The canonical SMILES for 4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]chromen-2-one is COc1cc(-c2n[nH]c(COc3cc(=O)oc4ccccc34)n2)cc(OC)c1OC.
What is the InChIKey of 4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]chromen-2-one?
The InChIKey is YWHWPLXIOYPXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-26-16-8-12(9-17(27-2)20(16)28-3)21-22-18(23-24-21)11-29-15-10-19(25)30-14-7-5-4-6-13(14)15/h4-10H,11H2,1-3H3,(H,22,23,24).
What are the key properties of 4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]chromen-2-one?
4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]chromen-2-one has a molecular weight of 409.40 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]chromen-2-one is sourced from PubChem (CID 71496181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).