1-[3-fluoro-4-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]phenyl]ethanone

C22H21FN6O — CID 56553992

IUPAC1-[3-fluoro-4-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3nc4ccccc4c4nc(C)nn34)CC2)c(F)c1
InChIInChI=1S/C22H21FN6O/c1-14(30)16-7-8-20(18(23)13-16)27-9-11-28(12-10-27)22-25-19-6-4-3-5-17(19)21-24-15(2)26-29(21)22/h3-8,13H,9-12H2,1-2H3
InChIKeySQESWDGSZCJKNE-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.25
Rot. Bonds3

About 1-[3-fluoro-4-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]phenyl]ethanone

1-[3-fluoro-4-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]phenyl]ethanone (PubChem CID 56553992) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]phenyl]ethanone
PubChem CID56553992
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name1-[3-fluoro-4-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3nc4ccccc4c4nc(C)nn34)CC2)c(F)c1
InChIInChI=1S/C22H21FN6O/c1-14(30)16-7-8-20(18(23)13-16)27-9-11-28(12-10-27)22-25-19-6-4-3-5-17(19)21-24-15(2)26-29(21)22/h3-8,13H,9-12H2,1-2H3
InChIKeySQESWDGSZCJKNE-UHFFFAOYSA-N
XLogP3.25
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-fluoro-4-methylphenyl)-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]methanone
CID 56574130
(4-ethylphenyl)-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]methanone
CID 56575191
1-[3-fluoro-4-[4-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone
CID 47093446
1-[3-fluoro-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 133313515
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone
CID 41461729
3-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]propan-1-ol
CID 56788030
5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 56575856
2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one
CID 41221197
1-[4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-yl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 133273937
2-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-phenylphthalazin-1-one
CID 38955216
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 27791941

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]phenyl]ethanone (CID 56553992) is 1-[3-fluoro-4-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(c3nc4ccccc4c4nc(C)nn34)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is SQESWDGSZCJKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-14(30)16-7-8-20(18(23)13-16)27-9-11-28(12-10-27)22-25-19-6-4-3-5-17(19)21-24-15(2)26-29(21)22/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 404.45 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 56553992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).