2-methyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one

C16H17F3N4O2 — CID 137299457

IUPAC2-methyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)[nH]c1=O
InChIInChI=1S/C16H17F3N4O2/c1-22-15(25)20-13(21-22)10-6-8-23(9-7-10)14(24)11-2-4-12(5-3-11)16(17,18)19/h2-5,10H,6-9H2,1H3,(H,20,21,25)
InChIKeyUEWAZZCGQXDNCQ-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.15
Rot. Bonds2

About 2-methyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one

2-methyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299457) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is 2-methyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299457
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name2-methyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)[nH]c1=O
InChIInChI=1S/C16H17F3N4O2/c1-22-15(25)20-13(21-22)10-6-8-23(9-7-10)14(24)11-2-4-12(5-3-11)16(17,18)19/h2-5,10H,6-9H2,1H3,(H,20,21,25)
InChIKeyUEWAZZCGQXDNCQ-UHFFFAOYSA-N
XLogP2.15
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299343
[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 125000644
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
5-[1-(4-methylbenzoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299319
[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 91916421
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
(4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84581680
[4-(triazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 121164835
1-[4-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
CID 39381919
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63248675
azepan-1-yl-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55408385
2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268549

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (CID 137299457) is 2-methyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)[nH]c1=O.
What is the InChIKey of 2-methyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is UEWAZZCGQXDNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c1-22-15(25)20-13(21-22)10-6-8-23(9-7-10)14(24)11-2-4-12(5-3-11)16(17,18)19/h2-5,10H,6-9H2,1H3,(H,20,21,25).
What are the key properties of 2-methyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
2-methyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 354.33 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).