[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone

C20H23FN6O — CID 53202612

IUPAC[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCCc1nnc2nc(N3CCN(C(=O)c4ccc(C)c(F)c4)CC3)cc(C)n12
InChIInChI=1S/C20H23FN6O/c1-4-17-23-24-20-22-18(11-14(3)27(17)20)25-7-9-26(10-8-25)19(28)15-6-5-13(2)16(21)12-15/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyIJQQCFZHZGNEFZ-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.41
Rot. Bonds3

About [4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone

[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone (PubChem CID 53202612) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is [4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
PubChem CID53202612
Molecular FormulaC20H23FN6O
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC Name[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCCc1nnc2nc(N3CCN(C(=O)c4ccc(C)c(F)c4)CC3)cc(C)n12
InChIInChI=1S/C20H23FN6O/c1-4-17-23-24-20-22-18(11-14(3)27(17)20)25-7-9-26(10-8-25)19(28)15-6-5-13(2)16(21)12-15/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyIJQQCFZHZGNEFZ-UHFFFAOYSA-N
XLogP2.41
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 53202625
(2S)-1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 95114504
(3-fluoro-4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone
CID 133371548
(3-fluoro-4-methylphenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 133319211
5,6-diethyl-3-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133359835
(3-fluoro-4-methylphenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344165
4-[4-(3-ethyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazine-1-carbonyl]-3-fluorobenzonitrile
CID 53202868
(3-fluoro-4-methylphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 31113066
1-ethyl-3-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]quinoxalin-2-one
CID 50837441
[4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 133359775
(3-fluoro-4-methylphenyl)-[4-[6-(2-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122335846
(3-bromophenyl)-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55878769

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of [4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone (CID 53202612) is [4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone is CCc1nnc2nc(N3CCN(C(=O)c4ccc(C)c(F)c4)CC3)cc(C)n12.
What is the InChIKey of [4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is IJQQCFZHZGNEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O/c1-4-17-23-24-20-22-18(11-14(3)27(17)20)25-7-9-26(10-8-25)19(28)15-6-5-13(2)16(21)12-15/h5-6,11-12H,4,7-10H2,1-3H3.
What are the key properties of [4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 382.44 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 53202612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).