1-oxido-6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinolin-1-ium

C19H13F3N4O — CID 54014900

IUPAC1-oxido-6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinolin-1-ium
SMILES[O-][n+]1cccc2cc([C@H](c3cccc(C(F)(F)F)c3)n3cncn3)ccc21
InChIInChI=1S/C19H13F3N4O/c20-19(21,22)16-5-1-3-14(10-16)18(25-12-23-11-24-25)15-6-7-17-13(9-15)4-2-8-26(17)27/h1-12,18H/t18-/m0/s1
InChIKeyKUYJDHPESLQMHB-SFHVURJKSA-N
MW370.33 g/mol
LogP3.72
Rot. Bonds3

About 1-oxido-6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinolin-1-ium

1-oxido-6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinolin-1-ium (PubChem CID 54014900) has the molecular formula C19H13F3N4O and a molecular weight of 370.33 g/mol. Its IUPAC name is 1-oxido-6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinolin-1-ium.

Molecular Properties

Compound Name1-oxido-6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinolin-1-ium
PubChem CID54014900
Molecular FormulaC19H13F3N4O
Molecular Weight370.33 g/mol
Exact Mass370.10
IUPAC Name1-oxido-6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinolin-1-ium
SMILES[O-][n+]1cccc2cc([C@H](c3cccc(C(F)(F)F)c3)n3cncn3)ccc21
InChIInChI=1S/C19H13F3N4O/c20-19(21,22)16-5-1-3-14(10-16)18(25-12-23-11-24-25)15-6-7-17-13(9-15)4-2-8-26(17)27/h1-12,18H/t18-/m0/s1
InChIKeyKUYJDHPESLQMHB-SFHVURJKSA-N
XLogP3.72
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-quinolin-2-one;hydrobromide
CID 70218477
1-[(R)-phenyl-(4-phenylphenyl)methyl]-1,2,4-triazole
CID 7429146
1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
CID 23274336
(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
6-iodo-1-oxidoquinolin-1-ium
CID 68765523
pyrimidin-5-yl-[3-(trifluoromethyl)phenyl]methanol
CID 62491180
CID 162573398
CID 162573398
1-[(4-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4646092
(S)-[3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methanamine
CID 170898673
pyridin-4-yl-[3-(trifluoromethyl)phenyl]methanol
CID 11425288
4-bromo-1-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazole
CID 175818339

Frequently Asked Questions

What is the IUPAC name of 1-oxido-6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinolin-1-ium?
The IUPAC name of 1-oxido-6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinolin-1-ium (CID 54014900) is 1-oxido-6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinolin-1-ium.
What is the SMILES notation for 1-oxido-6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinolin-1-ium?
The canonical SMILES for 1-oxido-6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinolin-1-ium is [O-][n+]1cccc2cc([C@H](c3cccc(C(F)(F)F)c3)n3cncn3)ccc21.
What is the InChIKey of 1-oxido-6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinolin-1-ium?
The InChIKey is KUYJDHPESLQMHB-SFHVURJKSA-N. The full InChI is InChI=1S/C19H13F3N4O/c20-19(21,22)16-5-1-3-14(10-16)18(25-12-23-11-24-25)15-6-7-17-13(9-15)4-2-8-26(17)27/h1-12,18H/t18-/m0/s1.
What are the key properties of 1-oxido-6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinolin-1-ium?
1-oxido-6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinolin-1-ium has a molecular weight of 370.33 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinolin-1-ium is sourced from PubChem (CID 54014900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).