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

C20H15F3N4O3 — CID 4972862

IUPAC6-(furan-2-yl)-9-(4-hydroxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccco2)CC2=C1C(c1ccc(O)cc1)n1nc(C(F)(F)F)nc1N2
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)18-25-19-24-13-8-11(15-2-1-7-30-15)9-14(29)16(13)17(27(19)26-18)10-3-5-12(28)6-4-10/h1-7,11,17,28H,8-9H2,(H,24,25,26)
InChIKeyFJVULXVBRSXSRX-UHFFFAOYSA-N
MW416.36 g/mol
LogP4.01
Rot. Bonds2

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

6-(furan-2-yl)-9-(4-hydroxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4972862) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is 6-(furan-2-yl)-9-(4-hydroxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6-(furan-2-yl)-9-(4-hydroxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4972862
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC Name6-(furan-2-yl)-9-(4-hydroxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccco2)CC2=C1C(c1ccc(O)cc1)n1nc(C(F)(F)F)nc1N2
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)18-25-19-24-13-8-11(15-2-1-7-30-15)9-14(29)16(13)17(27(19)26-18)10-3-5-12(28)6-4-10/h1-7,11,17,28H,8-9H2,(H,24,25,26)
InChIKeyFJVULXVBRSXSRX-UHFFFAOYSA-N
XLogP4.01
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-yl)-9-(4-hydroxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6-(furan-2-yl)-9-(4-hydroxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4972862) is 6-(furan-2-yl)-9-(4-hydroxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 6-(furan-2-yl)-9-(4-hydroxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6-(furan-2-yl)-9-(4-hydroxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CC(c2ccco2)CC2=C1C(c1ccc(O)cc1)n1nc(C(F)(F)F)nc1N2.
What is the InChIKey of 6-(furan-2-yl)-9-(4-hydroxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is FJVULXVBRSXSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c21-20(22,23)18-25-19-24-13-8-11(15-2-1-7-30-15)9-14(29)16(13)17(27(19)26-18)10-3-5-12(28)6-4-10/h1-7,11,17,28H,8-9H2,(H,24,25,26).
What are the key properties of 6-(furan-2-yl)-9-(4-hydroxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
6-(furan-2-yl)-9-(4-hydroxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 416.36 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-9-(4-hydroxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4972862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).