2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide

C17H14F3N3O2 — CID 70286659

IUPAC2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide
SMILESO=c1c2[n+]([nH]n1-c1cccc(C(F)(F)F)c1)-c1ccccc1CC2.[OH-]
InChIInChI=1S/C17H12F3N3O.H2O/c18-17(19,20)12-5-3-6-13(10-12)22-16(24)15-9-8-11-4-1-2-7-14(11)23(15)21-22;/h1-7,10H,8-9H2;1H2
InChIKeyXCPADTYDVXXXOW-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.38
Rot. Bonds1

About 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide

2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide (PubChem CID 70286659) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide
PubChem CID70286659
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide
SMILESO=c1c2[n+]([nH]n1-c1cccc(C(F)(F)F)c1)-c1ccccc1CC2.[OH-]
InChIInChI=1S/C17H12F3N3O.H2O/c18-17(19,20)12-5-3-6-13(10-12)22-16(24)15-9-8-11-4-1-2-7-14(11)23(15)21-22;/h1-7,10H,8-9H2;1H2
InChIKeyXCPADTYDVXXXOW-UHFFFAOYSA-N
XLogP2.38
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide (CID 70286659) is 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide is O=c1c2[n+]([nH]n1-c1cccc(C(F)(F)F)c1)-c1ccccc1CC2.[OH-].
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide?
The InChIKey is XCPADTYDVXXXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O.H2O/c18-17(19,20)12-5-3-6-13(10-12)22-16(24)15-9-8-11-4-1-2-7-14(11)23(15)21-22;/h1-7,10H,8-9H2;1H2.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide?
2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide has a molecular weight of 349.31 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide is sourced from PubChem (CID 70286659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).