(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C25H19FN4O3S — CID 55517170

IUPAC(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C1CCc2cc(OC(=O)CSc3nnc(-c4ccc(F)cc4)n3-c3ccccc3)ccc2N1
InChIInChI=1S/C25H19FN4O3S/c26-18-9-6-16(7-10-18)24-28-29-25(30(24)19-4-2-1-3-5-19)34-15-23(32)33-20-11-12-21-17(14-20)8-13-22(31)27-21/h1-7,9-12,14H,8,13,15H2,(H,27,31)
InChIKeyCWLDUPLGPAMZSZ-UHFFFAOYSA-N
MW474.52 g/mol
LogP4.66
Rot. Bonds6

About (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 55517170) has the molecular formula C25H19FN4O3S and a molecular weight of 474.52 g/mol. Its IUPAC name is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID55517170
Molecular FormulaC25H19FN4O3S
Molecular Weight474.52 g/mol
Exact Mass474.12
IUPAC Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C1CCc2cc(OC(=O)CSc3nnc(-c4ccc(F)cc4)n3-c3ccccc3)ccc2N1
InChIInChI=1S/C25H19FN4O3S/c26-18-9-6-16(7-10-18)24-28-29-25(30(24)19-4-2-1-3-5-19)34-15-23(32)33-20-11-12-21-17(14-20)8-13-22(31)27-21/h1-7,9-12,14H,8,13,15H2,(H,27,31)
InChIKeyCWLDUPLGPAMZSZ-UHFFFAOYSA-N
XLogP4.66
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3-fluorophenyl)methyl 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16520398
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738
(2-amino-2-oxo-1-phenylethyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16592854
(3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18288772
(4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 16552042
(4-cyano-2-methoxyphenyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42999752
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 35960322
N-(cyclopropylmethyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31166024
N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30599192
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 30662921
methyl 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1342395
[1-oxo-1-(propylamino)propan-2-yl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46622421

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 55517170) is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is O=C1CCc2cc(OC(=O)CSc3nnc(-c4ccc(F)cc4)n3-c3ccccc3)ccc2N1.
What is the InChIKey of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is CWLDUPLGPAMZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3S/c26-18-9-6-16(7-10-18)24-28-29-25(30(24)19-4-2-1-3-5-19)34-15-23(32)33-20-11-12-21-17(14-20)8-13-22(31)27-21/h1-7,9-12,14H,8,13,15H2,(H,27,31).
What are the key properties of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 474.52 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 55517170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).