6-fluoro-3-[1-(4-piperazin-1-ylsulfonylphenyl)triazol-4-yl]-1H-quinolin-2-one

C21H19FN6O3S — CID 130228657

IUPAC6-fluoro-3-[1-(4-piperazin-1-ylsulfonylphenyl)triazol-4-yl]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(F)cc2cc1-c1cn(-c2ccc(S(=O)(=O)N3CCNCC3)cc2)nn1
InChIInChI=1S/C21H19FN6O3S/c22-15-1-6-19-14(11-15)12-18(21(29)24-19)20-13-28(26-25-20)16-2-4-17(5-3-16)32(30,31)27-9-7-23-8-10-27/h1-6,11-13,23H,7-10H2,(H,24,29)
InChIKeyZODKEAQFZGPQTP-UHFFFAOYSA-N
MW454.49 g/mol
LogP1.51
Rot. Bonds4

About 6-fluoro-3-[1-(4-piperazin-1-ylsulfonylphenyl)triazol-4-yl]-1H-quinolin-2-one

6-fluoro-3-[1-(4-piperazin-1-ylsulfonylphenyl)triazol-4-yl]-1H-quinolin-2-one (PubChem CID 130228657) has the molecular formula C21H19FN6O3S and a molecular weight of 454.49 g/mol. Its IUPAC name is 6-fluoro-3-[1-(4-piperazin-1-ylsulfonylphenyl)triazol-4-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-fluoro-3-[1-(4-piperazin-1-ylsulfonylphenyl)triazol-4-yl]-1H-quinolin-2-one
PubChem CID130228657
Molecular FormulaC21H19FN6O3S
Molecular Weight454.49 g/mol
Exact Mass454.12
IUPAC Name6-fluoro-3-[1-(4-piperazin-1-ylsulfonylphenyl)triazol-4-yl]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(F)cc2cc1-c1cn(-c2ccc(S(=O)(=O)N3CCNCC3)cc2)nn1
InChIInChI=1S/C21H19FN6O3S/c22-15-1-6-19-14(11-15)12-18(21(29)24-19)20-13-28(26-25-20)16-2-4-17(5-3-16)32(30,31)27-9-7-23-8-10-27/h1-6,11-13,23H,7-10H2,(H,24,29)
InChIKeyZODKEAQFZGPQTP-UHFFFAOYSA-N
XLogP1.51
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 46902452
N-(3-piperidin-1-ylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 40042958
4-sulfamoyl-N-[[1-(4-sulfamoylphenyl)triazol-4-yl]methyl]benzamide
CID 44439120
4-(4-methylpiperazin-1-yl)-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 171905139
N-[4-[4-[3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 172439173
N-[4-[4-[3-[4-(4-fluorophenyl)triazol-1-yl]propyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 172445819
N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 172636302
3,5-difluoro-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide
CID 172636377
N-[4-[4-[3-(4-phenyltriazol-1-yl)propyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 172449854
N-[4-[4-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 172459690
4-[(4-fluorophenyl)sulfonylamino]-N-[[1-(5-methylhexyl)triazol-4-yl]methyl]benzamide
CID 70811937

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-(4-piperazin-1-ylsulfonylphenyl)triazol-4-yl]-1H-quinolin-2-one?
The IUPAC name of 6-fluoro-3-[1-(4-piperazin-1-ylsulfonylphenyl)triazol-4-yl]-1H-quinolin-2-one (CID 130228657) is 6-fluoro-3-[1-(4-piperazin-1-ylsulfonylphenyl)triazol-4-yl]-1H-quinolin-2-one.
What is the SMILES notation for 6-fluoro-3-[1-(4-piperazin-1-ylsulfonylphenyl)triazol-4-yl]-1H-quinolin-2-one?
The canonical SMILES for 6-fluoro-3-[1-(4-piperazin-1-ylsulfonylphenyl)triazol-4-yl]-1H-quinolin-2-one is O=c1[nH]c2ccc(F)cc2cc1-c1cn(-c2ccc(S(=O)(=O)N3CCNCC3)cc2)nn1.
What is the InChIKey of 6-fluoro-3-[1-(4-piperazin-1-ylsulfonylphenyl)triazol-4-yl]-1H-quinolin-2-one?
The InChIKey is ZODKEAQFZGPQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3S/c22-15-1-6-19-14(11-15)12-18(21(29)24-19)20-13-28(26-25-20)16-2-4-17(5-3-16)32(30,31)27-9-7-23-8-10-27/h1-6,11-13,23H,7-10H2,(H,24,29).
What are the key properties of 6-fluoro-3-[1-(4-piperazin-1-ylsulfonylphenyl)triazol-4-yl]-1H-quinolin-2-one?
6-fluoro-3-[1-(4-piperazin-1-ylsulfonylphenyl)triazol-4-yl]-1H-quinolin-2-one has a molecular weight of 454.49 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-(4-piperazin-1-ylsulfonylphenyl)triazol-4-yl]-1H-quinolin-2-one is sourced from PubChem (CID 130228657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).