4-[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

C19H17FN6O2S — CID 2565448

IUPAC4-[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESNn1c(Cc2ccccc2F)nnc1SCC(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C19H17FN6O2S/c20-13-6-2-1-5-12(13)9-16-23-24-19(26(16)21)29-11-18(28)25-10-17(27)22-14-7-3-4-8-15(14)25/h1-8H,9-11,21H2,(H,22,27)
InChIKeyXUKNNKKPMNKBIH-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.80
Rot. Bonds5

About 4-[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 2565448) has the molecular formula C19H17FN6O2S and a molecular weight of 412.45 g/mol. Its IUPAC name is 4-[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID2565448
Molecular FormulaC19H17FN6O2S
Molecular Weight412.45 g/mol
Exact Mass412.11
IUPAC Name4-[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESNn1c(Cc2ccccc2F)nnc1SCC(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C19H17FN6O2S/c20-13-6-2-1-5-12(13)9-16-23-24-19(26(16)21)29-11-18(28)25-10-17(27)22-14-7-3-4-8-15(14)25/h1-8H,9-11,21H2,(H,22,27)
InChIKeyXUKNNKKPMNKBIH-UHFFFAOYSA-N
XLogP1.80
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one with MolForge

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Related Compounds

1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{4-ethyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 646104
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{5-[(2,4-dimethyl-phenylamino)-methyl]-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 655587
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)thio]-N-(3-fluoro-4-methylphenyl)acetamide
CID 663151
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-[2-(4-morpholinyl)phenyl]acetamide
CID 2202493
N-Phenyl-2-[5-(m-tolylamino-methyl)-2H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1132753
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]ethanone
CID 651431
2-{4-Benzyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-morpholin-4-yl-ethanone
CID 654657
2-(4-amino-5-cyclohexyl(1,2,4-triazol-3-ylthio))-N-(2,4-difluorophenyl)acetami de
CID 663154
2-(5-{[(4-Fluorophenyl)amino]methyl}-4-(4-methylphenyl)-1,2,4-triazol-3-ylthio)acetamide
CID 1170268
2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1928808
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2085673
4-[2-[(4-Benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2483020

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 2565448) is 4-[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is Nn1c(Cc2ccccc2F)nnc1SCC(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of 4-[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is XUKNNKKPMNKBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O2S/c20-13-6-2-1-5-12(13)9-16-23-24-19(26(16)21)29-11-18(28)25-10-17(27)22-14-7-3-4-8-15(14)25/h1-8H,9-11,21H2,(H,22,27).
What are the key properties of 4-[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 412.45 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 2565448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).