9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C20H15F3N4O2 — CID 3160588

IUPAC9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccccc2)CC2=C1C(c1ccco1)n1nc(C(F)(F)F)nc1N2
InChIInChI=1S/C20H15F3N4O2/c21-20(22,23)18-25-19-24-13-9-12(11-5-2-1-3-6-11)10-14(28)16(13)17(27(19)26-18)15-7-4-8-29-15/h1-8,12,17H,9-10H2,(H,24,25,26)
InChIKeyLADIOSBAWGGANY-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.31
Rot. Bonds2

About 9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3160588) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID3160588
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccccc2)CC2=C1C(c1ccco1)n1nc(C(F)(F)F)nc1N2
InChIInChI=1S/C20H15F3N4O2/c21-20(22,23)18-25-19-24-13-9-12(11-5-2-1-3-6-11)10-14(28)16(13)17(27(19)26-18)15-7-4-8-29-15/h1-8,12,17H,9-10H2,(H,24,25,26)
InChIKeyLADIOSBAWGGANY-UHFFFAOYSA-N
XLogP4.31
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3160588) is 9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CC(c2ccccc2)CC2=C1C(c1ccco1)n1nc(C(F)(F)F)nc1N2.
What is the InChIKey of 9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is LADIOSBAWGGANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c21-20(22,23)18-25-19-24-13-9-12(11-5-2-1-3-6-11)10-14(28)16(13)17(27(19)26-18)15-7-4-8-29-15/h1-8,12,17H,9-10H2,(H,24,25,26).
What are the key properties of 9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 400.36 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3160588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).