6-[[5-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one

C25H19FN4O2 — CID 123131750

IUPAC6-[[5-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2ccc(Cn3nncc3CNc3ccc(F)cc3)cc12
InChIInChI=1S/C25H19FN4O2/c26-19-7-9-20(10-8-19)27-14-21-15-28-29-30(21)16-17-6-11-24-22(12-17)23(31)13-25(32-24)18-4-2-1-3-5-18/h1-13,15,27H,14,16H2
InChIKeyPRLVNWYPCKFYTK-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.85
Rot. Bonds6

About 6-[[5-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one

6-[[5-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one (PubChem CID 123131750) has the molecular formula C25H19FN4O2 and a molecular weight of 426.45 g/mol. Its IUPAC name is 6-[[5-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one.

Molecular Properties

Compound Name6-[[5-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one
PubChem CID123131750
Molecular FormulaC25H19FN4O2
Molecular Weight426.45 g/mol
Exact Mass426.15
IUPAC Name6-[[5-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2ccc(Cn3nncc3CNc3ccc(F)cc3)cc12
InChIInChI=1S/C25H19FN4O2/c26-19-7-9-20(10-8-19)27-14-21-15-28-29-30(21)16-17-6-11-24-22(12-17)23(31)13-25(32-24)18-4-2-1-3-5-18/h1-13,15,27H,14,16H2
InChIKeyPRLVNWYPCKFYTK-UHFFFAOYSA-N
XLogP4.85
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one?
The IUPAC name of 6-[[5-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one (CID 123131750) is 6-[[5-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one.
What is the SMILES notation for 6-[[5-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one?
The canonical SMILES for 6-[[5-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one is O=c1cc(-c2ccccc2)oc2ccc(Cn3nncc3CNc3ccc(F)cc3)cc12.
What is the InChIKey of 6-[[5-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one?
The InChIKey is PRLVNWYPCKFYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2/c26-19-7-9-20(10-8-19)27-14-21-15-28-29-30(21)16-17-6-11-24-22(12-17)23(31)13-25(32-24)18-4-2-1-3-5-18/h1-13,15,27H,14,16H2.
What are the key properties of 6-[[5-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one?
6-[[5-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one has a molecular weight of 426.45 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]-2-phenylchromen-4-one is sourced from PubChem (CID 123131750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).