2-[[1-(2-ethyl-1,2,4-triazol-3-yl)ethylamino]methyl]-8-fluoro-1H-quinolin-4-one

C16H18FN5O — CID 72930117

IUPAC2-[[1-(2-ethyl-1,2,4-triazol-3-yl)ethylamino]methyl]-8-fluoro-1H-quinolin-4-one
SMILESCCn1ncnc1C(C)NCc1cc(=O)c2cccc(F)c2[nH]1
InChIInChI=1S/C16H18FN5O/c1-3-22-16(19-9-20-22)10(2)18-8-11-7-14(23)12-5-4-6-13(17)15(12)21-11/h4-7,9-10,18H,3,8H2,1-2H3,(H,21,23)
InChIKeyRPWWAAFKWSNZHB-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.13
Rot. Bonds5

About 2-[[1-(2-ethyl-1,2,4-triazol-3-yl)ethylamino]methyl]-8-fluoro-1H-quinolin-4-one

2-[[1-(2-ethyl-1,2,4-triazol-3-yl)ethylamino]methyl]-8-fluoro-1H-quinolin-4-one (PubChem CID 72930117) has the molecular formula C16H18FN5O and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[[1-(2-ethyl-1,2,4-triazol-3-yl)ethylamino]methyl]-8-fluoro-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[1-(2-ethyl-1,2,4-triazol-3-yl)ethylamino]methyl]-8-fluoro-1H-quinolin-4-one
PubChem CID72930117
Molecular FormulaC16H18FN5O
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name2-[[1-(2-ethyl-1,2,4-triazol-3-yl)ethylamino]methyl]-8-fluoro-1H-quinolin-4-one
SMILESCCn1ncnc1C(C)NCc1cc(=O)c2cccc(F)c2[nH]1
InChIInChI=1S/C16H18FN5O/c1-3-22-16(19-9-20-22)10(2)18-8-11-7-14(23)12-5-4-6-13(17)15(12)21-11/h4-7,9-10,18H,3,8H2,1-2H3,(H,21,23)
InChIKeyRPWWAAFKWSNZHB-UHFFFAOYSA-N
XLogP2.13
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(2-ethyl-1,2,4-triazol-3-yl)ethylamino]methyl]-8-fluoro-1H-quinolin-4-one with MolForge

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Related Compounds

8-fluoro-2-[[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]methyl]-1H-quinolin-4-one
CID 97143379
8-fluoro-2-[[[(1S)-1-(1-methylpyrazol-4-yl)propyl]amino]methyl]-1H-quinolin-4-one
CID 97149581
8-fluoro-2-[[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one
CID 97120313
8-fluoro-2-propyl-1H-quinolin-4-one
CID 39346190
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-fluoro-1H-quinolin-4-one
CID 22580244
8-fluoro-2-[[[(3S)-1-phenylpyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one
CID 97156066
2-[[(4-chlorophenyl)methyl-ethylamino]methyl]-8-fluoro-1H-quinolin-4-one
CID 20931320
N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(3-hydroxyphenyl)acetamide
CID 91770168
8-chloro-2-[[[(2R)-1-pyrazin-2-ylpropan-2-yl]amino]methyl]-1H-quinolin-4-one
CID 97117416
8-fluoro-2-[[methyl-[3-(1-methylimidazol-2-yl)propyl]amino]methyl]-1H-quinolin-4-one
CID 72844498
N-[[2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-2-amine
CID 115955140
8-fluoro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one
CID 22580249

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-ethyl-1,2,4-triazol-3-yl)ethylamino]methyl]-8-fluoro-1H-quinolin-4-one?
The IUPAC name of 2-[[1-(2-ethyl-1,2,4-triazol-3-yl)ethylamino]methyl]-8-fluoro-1H-quinolin-4-one (CID 72930117) is 2-[[1-(2-ethyl-1,2,4-triazol-3-yl)ethylamino]methyl]-8-fluoro-1H-quinolin-4-one.
What is the SMILES notation for 2-[[1-(2-ethyl-1,2,4-triazol-3-yl)ethylamino]methyl]-8-fluoro-1H-quinolin-4-one?
The canonical SMILES for 2-[[1-(2-ethyl-1,2,4-triazol-3-yl)ethylamino]methyl]-8-fluoro-1H-quinolin-4-one is CCn1ncnc1C(C)NCc1cc(=O)c2cccc(F)c2[nH]1.
What is the InChIKey of 2-[[1-(2-ethyl-1,2,4-triazol-3-yl)ethylamino]methyl]-8-fluoro-1H-quinolin-4-one?
The InChIKey is RPWWAAFKWSNZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O/c1-3-22-16(19-9-20-22)10(2)18-8-11-7-14(23)12-5-4-6-13(17)15(12)21-11/h4-7,9-10,18H,3,8H2,1-2H3,(H,21,23).
What are the key properties of 2-[[1-(2-ethyl-1,2,4-triazol-3-yl)ethylamino]methyl]-8-fluoro-1H-quinolin-4-one?
2-[[1-(2-ethyl-1,2,4-triazol-3-yl)ethylamino]methyl]-8-fluoro-1H-quinolin-4-one has a molecular weight of 315.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-ethyl-1,2,4-triazol-3-yl)ethylamino]methyl]-8-fluoro-1H-quinolin-4-one is sourced from PubChem (CID 72930117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).