5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H20FN5O — CID 95888860

IUPAC5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CN3CCCC[C@H]3c3ccc(F)cc3)cc(=O)n2[nH]1
InChIInChI=1S/C18H20FN5O/c1-12-20-18-21-15(10-17(25)24(18)22-12)11-23-9-3-2-4-16(23)13-5-7-14(19)8-6-13/h5-8,10,16H,2-4,9,11H2,1H3,(H,20,21,22)/t16-/m0/s1
InChIKeyCOLMSYTWZCBZQD-INIZCTEOSA-N
MW341.39 g/mol
LogP2.59
Rot. Bonds3

About 5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 95888860) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is 5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID95888860
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CN3CCCC[C@H]3c3ccc(F)cc3)cc(=O)n2[nH]1
InChIInChI=1S/C18H20FN5O/c1-12-20-18-21-15(10-17(25)24(18)22-12)11-23-9-3-2-4-16(23)13-5-7-14(19)8-6-13/h5-8,10,16H,2-4,9,11H2,1H3,(H,20,21,22)/t16-/m0/s1
InChIKeyCOLMSYTWZCBZQD-INIZCTEOSA-N
XLogP2.59
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 92830397
2-(4-fluorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride
CID 146052426
2-methyl-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 666943
9-methyl-2-[[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 95283627
5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide
CID 56899649
[3-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752300
methyl 5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]furan-2-carboxylate
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7-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 131901167
2-(4-fluorophenyl)-1-(2-methylpropyl)azepane
CID 90816221
(2S)-2-(4-fluorophenyl)-1-(3-methoxypropyl)piperidine
CID 95727213
2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 92861391
2-amino-5-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 95888860) is 5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(CN3CCCC[C@H]3c3ccc(F)cc3)cc(=O)n2[nH]1.
What is the InChIKey of 5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is COLMSYTWZCBZQD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-12-20-18-21-15(10-17(25)24(18)22-12)11-23-9-3-2-4-16(23)13-5-7-14(19)8-6-13/h5-8,10,16H,2-4,9,11H2,1H3,(H,20,21,22)/t16-/m0/s1.
What are the key properties of 5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 341.39 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 95888860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).