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

C23H21F3N4O2 — CID 135587499

IUPAC6-(furan-2-yl)-9-(4-propan-2-ylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC(C)c1ccc(C2C3=C(CC(c4ccco4)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1
InChIInChI=1S/C23H21F3N4O2/c1-12(2)13-5-7-14(8-6-13)20-19-16(10-15(11-17(19)31)18-4-3-9-32-18)27-22-28-21(23(24,25)26)29-30(20)22/h3-9,12,15,20H,10-11H2,1-2H3,(H,27,28,29)
InChIKeyOCQDUXCXSHGZPC-UHFFFAOYSA-N
MW442.44 g/mol
LogP5.43
Rot. Bonds3

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

6-(furan-2-yl)-9-(4-propan-2-ylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135587499) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 6-(furan-2-yl)-9-(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135587499
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name6-(furan-2-yl)-9-(4-propan-2-ylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC(C)c1ccc(C2C3=C(CC(c4ccco4)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1
InChIInChI=1S/C23H21F3N4O2/c1-12(2)13-5-7-14(8-6-13)20-19-16(10-15(11-17(19)31)18-4-3-9-32-18)27-22-28-21(23(24,25)26)29-30(20)22/h3-9,12,15,20H,10-11H2,1-2H3,(H,27,28,29)
InChIKeyOCQDUXCXSHGZPC-UHFFFAOYSA-N
XLogP5.43
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(furan-2-yl)-9-(4-propan-2-ylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[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-(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135587499) is 6-(furan-2-yl)-9-(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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-propan-2-ylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC(C)c1ccc(C2C3=C(CC(c4ccco4)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1.
What is the InChIKey of 6-(furan-2-yl)-9-(4-propan-2-ylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is OCQDUXCXSHGZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-12(2)13-5-7-14(8-6-13)20-19-16(10-15(11-17(19)31)18-4-3-9-32-18)27-22-28-21(23(24,25)26)29-30(20)22/h3-9,12,15,20H,10-11H2,1-2H3,(H,27,28,29).
What are the key properties of 6-(furan-2-yl)-9-(4-propan-2-ylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
6-(furan-2-yl)-9-(4-propan-2-ylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 442.44 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-9-(4-propan-2-ylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135587499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).