1-hydroxy-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3aH-triazolo[1,5-a]quinolin-3-one

C17H14F3N3O2 — CID 57199423

IUPAC1-hydroxy-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3aH-triazolo[1,5-a]quinolin-3-one
SMILESO=C1C2CCc3ccccc3N2N(O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3N3O2/c18-17(19,20)12-6-8-13(9-7-12)21-16(24)15-10-5-11-3-1-2-4-14(11)22(15)23(21)25/h1-4,6-9,15,25H,5,10H2
InChIKeyGMDOXDZUDIVGJO-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.39
Rot. Bonds1

About 1-hydroxy-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3aH-triazolo[1,5-a]quinolin-3-one

1-hydroxy-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3aH-triazolo[1,5-a]quinolin-3-one (PubChem CID 57199423) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 1-hydroxy-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3aH-triazolo[1,5-a]quinolin-3-one.

Molecular Properties

Compound Name1-hydroxy-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3aH-triazolo[1,5-a]quinolin-3-one
PubChem CID57199423
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name1-hydroxy-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3aH-triazolo[1,5-a]quinolin-3-one
SMILESO=C1C2CCc3ccccc3N2N(O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3N3O2/c18-17(19,20)12-6-8-13(9-7-12)21-16(24)15-10-5-11-3-1-2-4-14(11)22(15)23(21)25/h1-4,6-9,15,25H,5,10H2
InChIKeyGMDOXDZUDIVGJO-UHFFFAOYSA-N
XLogP3.39
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3aH-triazolo[1,5-a]quinolin-3-one?
The IUPAC name of 1-hydroxy-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3aH-triazolo[1,5-a]quinolin-3-one (CID 57199423) is 1-hydroxy-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3aH-triazolo[1,5-a]quinolin-3-one.
What is the SMILES notation for 1-hydroxy-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3aH-triazolo[1,5-a]quinolin-3-one?
The canonical SMILES for 1-hydroxy-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3aH-triazolo[1,5-a]quinolin-3-one is O=C1C2CCc3ccccc3N2N(O)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-hydroxy-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3aH-triazolo[1,5-a]quinolin-3-one?
The InChIKey is GMDOXDZUDIVGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c18-17(19,20)12-6-8-13(9-7-12)21-16(24)15-10-5-11-3-1-2-4-14(11)22(15)23(21)25/h1-4,6-9,15,25H,5,10H2.
What are the key properties of 1-hydroxy-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3aH-triazolo[1,5-a]quinolin-3-one?
1-hydroxy-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3aH-triazolo[1,5-a]quinolin-3-one has a molecular weight of 349.31 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3aH-triazolo[1,5-a]quinolin-3-one is sourced from PubChem (CID 57199423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).