3-[(3,5-difluorophenyl)methyl]triazolo[4,5-g]quinoline-4,9-dione

C16H8F2N4O2 — CID 139035818

IUPAC3-[(3,5-difluorophenyl)methyl]triazolo[4,5-g]quinoline-4,9-dione
SMILESO=C1c2cccnc2C(=O)c2c1nnn2Cc1cc(F)cc(F)c1
InChIInChI=1S/C16H8F2N4O2/c17-9-4-8(5-10(18)6-9)7-22-14-13(20-21-22)15(23)11-2-1-3-19-12(11)16(14)24/h1-6H,7H2
InChIKeyRKNOLQYMOZIFNV-UHFFFAOYSA-N
MW326.26 g/mol
LogP1.77
Rot. Bonds2

About 3-[(3,5-difluorophenyl)methyl]triazolo[4,5-g]quinoline-4,9-dione

3-[(3,5-difluorophenyl)methyl]triazolo[4,5-g]quinoline-4,9-dione (PubChem CID 139035818) has the molecular formula C16H8F2N4O2 and a molecular weight of 326.26 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methyl]triazolo[4,5-g]quinoline-4,9-dione.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methyl]triazolo[4,5-g]quinoline-4,9-dione
PubChem CID139035818
Molecular FormulaC16H8F2N4O2
Molecular Weight326.26 g/mol
Exact Mass326.06
IUPAC Name3-[(3,5-difluorophenyl)methyl]triazolo[4,5-g]quinoline-4,9-dione
SMILESO=C1c2cccnc2C(=O)c2c1nnn2Cc1cc(F)cc(F)c1
InChIInChI=1S/C16H8F2N4O2/c17-9-4-8(5-10(18)6-9)7-22-14-13(20-21-22)15(23)11-2-1-3-19-12(11)16(14)24/h1-6H,7H2
InChIKeyRKNOLQYMOZIFNV-UHFFFAOYSA-N
XLogP1.77
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methyl]triazolo[4,5-g]quinoline-4,9-dione?
The IUPAC name of 3-[(3,5-difluorophenyl)methyl]triazolo[4,5-g]quinoline-4,9-dione (CID 139035818) is 3-[(3,5-difluorophenyl)methyl]triazolo[4,5-g]quinoline-4,9-dione.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methyl]triazolo[4,5-g]quinoline-4,9-dione?
The canonical SMILES for 3-[(3,5-difluorophenyl)methyl]triazolo[4,5-g]quinoline-4,9-dione is O=C1c2cccnc2C(=O)c2c1nnn2Cc1cc(F)cc(F)c1.
What is the InChIKey of 3-[(3,5-difluorophenyl)methyl]triazolo[4,5-g]quinoline-4,9-dione?
The InChIKey is RKNOLQYMOZIFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F2N4O2/c17-9-4-8(5-10(18)6-9)7-22-14-13(20-21-22)15(23)11-2-1-3-19-12(11)16(14)24/h1-6H,7H2.
What are the key properties of 3-[(3,5-difluorophenyl)methyl]triazolo[4,5-g]quinoline-4,9-dione?
3-[(3,5-difluorophenyl)methyl]triazolo[4,5-g]quinoline-4,9-dione has a molecular weight of 326.26 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methyl]triazolo[4,5-g]quinoline-4,9-dione is sourced from PubChem (CID 139035818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).