6-(furan-2-yl)-9-pyridin-3-yl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C19H14F3N5O2 — CID 123781262

IUPAC6-(furan-2-yl)-9-pyridin-3-yl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccco2)CC2=Nc3nc(C(F)(F)F)nn3C(c3cccnc3)C12
InChIInChI=1S/C19H14F3N5O2/c20-19(21,22)17-25-18-24-12-7-11(14-4-2-6-29-14)8-13(28)15(12)16(27(18)26-17)10-3-1-5-23-9-10/h1-6,9,11,15-16H,7-8H2
InChIKeyXTWHYPUBCIRPEH-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.72
Rot. Bonds2

About 6-(furan-2-yl)-9-pyridin-3-yl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

6-(furan-2-yl)-9-pyridin-3-yl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 123781262) has the molecular formula C19H14F3N5O2 and a molecular weight of 401.35 g/mol. Its IUPAC name is 6-(furan-2-yl)-9-pyridin-3-yl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6-(furan-2-yl)-9-pyridin-3-yl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID123781262
Molecular FormulaC19H14F3N5O2
Molecular Weight401.35 g/mol
Exact Mass401.11
IUPAC Name6-(furan-2-yl)-9-pyridin-3-yl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccco2)CC2=Nc3nc(C(F)(F)F)nn3C(c3cccnc3)C12
InChIInChI=1S/C19H14F3N5O2/c20-19(21,22)17-25-18-24-12-7-11(14-4-2-6-29-14)8-13(28)15(12)16(27(18)26-17)10-3-1-5-23-9-10/h1-6,9,11,15-16H,7-8H2
InChIKeyXTWHYPUBCIRPEH-UHFFFAOYSA-N
XLogP3.72
TPSA86.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(furan-2-yl)-9-pyridin-3-yl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-yl)-9-pyridin-3-yl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6-(furan-2-yl)-9-pyridin-3-yl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 123781262) is 6-(furan-2-yl)-9-pyridin-3-yl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 6-(furan-2-yl)-9-pyridin-3-yl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6-(furan-2-yl)-9-pyridin-3-yl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CC(c2ccco2)CC2=Nc3nc(C(F)(F)F)nn3C(c3cccnc3)C12.
What is the InChIKey of 6-(furan-2-yl)-9-pyridin-3-yl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is XTWHYPUBCIRPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2/c20-19(21,22)17-25-18-24-12-7-11(14-4-2-6-29-14)8-13(28)15(12)16(27(18)26-17)10-3-1-5-23-9-10/h1-6,9,11,15-16H,7-8H2.
What are the key properties of 6-(furan-2-yl)-9-pyridin-3-yl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
6-(furan-2-yl)-9-pyridin-3-yl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 401.35 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-9-pyridin-3-yl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 123781262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).