6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-quinolin-2-one;hydrobromide

C19H14BrF3N4O — CID 70218477

IUPAC6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-quinolin-2-one;hydrobromide
SMILESBr.O=c1ccc2cc([C@H](c3cccc(C(F)(F)F)c3)n3cncn3)ccc2[nH]1
InChIInChI=1S/C19H13F3N4O.BrH/c20-19(21,22)15-3-1-2-13(9-15)18(26-11-23-10-24-26)14-4-6-16-12(8-14)5-7-17(27)25-16;/h1-11,18H,(H,25,27);1H/t18-;/m0./s1
InChIKeyVHSULRSXURALMF-FERBBOLQSA-N
MW451.25 g/mol
LogP4.35
Rot. Bonds3

About 6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-quinolin-2-one;hydrobromide

6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-quinolin-2-one;hydrobromide (PubChem CID 70218477) has the molecular formula C19H14BrF3N4O and a molecular weight of 451.25 g/mol. Its IUPAC name is 6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-quinolin-2-one;hydrobromide.

Molecular Properties

Compound Name6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-quinolin-2-one;hydrobromide
PubChem CID70218477
Molecular FormulaC19H14BrF3N4O
Molecular Weight451.25 g/mol
Exact Mass450.03
IUPAC Name6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-quinolin-2-one;hydrobromide
SMILESBr.O=c1ccc2cc([C@H](c3cccc(C(F)(F)F)c3)n3cncn3)ccc2[nH]1
InChIInChI=1S/C19H13F3N4O.BrH/c20-19(21,22)15-3-1-2-13(9-15)18(26-11-23-10-24-26)14-4-6-16-12(8-14)5-7-17(27)25-16;/h1-11,18H,(H,25,27);1H/t18-;/m0./s1
InChIKeyVHSULRSXURALMF-FERBBOLQSA-N
XLogP4.35
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.25
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-quinolin-2-one;hydrobromide with MolForge

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Related Compounds

1-oxido-6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinolin-1-ium
CID 54014900
1-[(R)-phenyl-(4-phenylphenyl)methyl]-1,2,4-triazole
CID 7429146
(2S)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 95334304
1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazole
CID 141400158
1-[(4-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4646092
1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
CID 23274336
(1R)-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 170986461
6-[1-[3-(4-methoxyoxan-4-yl)-2-(trifluoromethyl)phenoxy]ethyl]-1H-quinolin-2-one
CID 54186482
pyrimidin-5-yl-[3-(trifluoromethyl)phenyl]methanol
CID 62491180
1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole
CID 91266908
6-propan-2-yl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-2-carboxamide
CID 141437359
N-methyl-2-(2-methyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 107048370

Frequently Asked Questions

What is the IUPAC name of 6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-quinolin-2-one;hydrobromide?
The IUPAC name of 6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-quinolin-2-one;hydrobromide (CID 70218477) is 6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-quinolin-2-one;hydrobromide.
What is the SMILES notation for 6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-quinolin-2-one;hydrobromide?
The canonical SMILES for 6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-quinolin-2-one;hydrobromide is Br.O=c1ccc2cc([C@H](c3cccc(C(F)(F)F)c3)n3cncn3)ccc2[nH]1.
What is the InChIKey of 6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-quinolin-2-one;hydrobromide?
The InChIKey is VHSULRSXURALMF-FERBBOLQSA-N. The full InChI is InChI=1S/C19H13F3N4O.BrH/c20-19(21,22)15-3-1-2-13(9-15)18(26-11-23-10-24-26)14-4-6-16-12(8-14)5-7-17(27)25-16;/h1-11,18H,(H,25,27);1H/t18-;/m0./s1.
What are the key properties of 6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-quinolin-2-one;hydrobromide?
6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-quinolin-2-one;hydrobromide has a molecular weight of 451.25 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-quinolin-2-one;hydrobromide is sourced from PubChem (CID 70218477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).