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

C18H14F3N3O2 — CID 70282398

IUPAC4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide
SMILESCc1cc2ccccc2[n+]2[nH]n(-c3ccc(C(F)(F)F)cc3)c(=O)c12.[OH-]
InChIInChI=1S/C18H12F3N3O.H2O/c1-11-10-12-4-2-3-5-15(12)24-16(11)17(25)23(22-24)14-8-6-13(7-9-14)18(19,20)21;/h2-10H,1H3;1H2
InChIKeyIRLFDCFDIPDENM-UHFFFAOYSA-N
MW361.32 g/mol
LogP3.21
Rot. Bonds1

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

4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide (PubChem CID 70282398) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide.

Molecular Properties

Compound Name4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide
PubChem CID70282398
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Name4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide
SMILESCc1cc2ccccc2[n+]2[nH]n(-c3ccc(C(F)(F)F)cc3)c(=O)c12.[OH-]
InChIInChI=1S/C18H12F3N3O.H2O/c1-11-10-12-4-2-3-5-15(12)24-16(11)17(25)23(22-24)14-8-6-13(7-9-14)18(19,20)21;/h2-10H,1H3;1H2
InChIKeyIRLFDCFDIPDENM-UHFFFAOYSA-N
XLogP3.21
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide?
The IUPAC name of 4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide (CID 70282398) is 4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide.
What is the SMILES notation for 4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide?
The canonical SMILES for 4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide is Cc1cc2ccccc2[n+]2[nH]n(-c3ccc(C(F)(F)F)cc3)c(=O)c12.[OH-].
What is the InChIKey of 4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide?
The InChIKey is IRLFDCFDIPDENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O.H2O/c1-11-10-12-4-2-3-5-15(12)24-16(11)17(25)23(22-24)14-8-6-13(7-9-14)18(19,20)21;/h2-10H,1H3;1H2.
What are the key properties of 4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide?
4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide has a molecular weight of 361.32 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide is sourced from PubChem (CID 70282398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).