5-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one

C17H22ClFN4O — CID 95228997

IUPAC5-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c([C@@H]2CCCN(Cc3ccc(F)cc3Cl)C2)nn(C)c1=O
InChIInChI=1S/C17H22ClFN4O/c1-3-23-16(20-21(2)17(23)24)13-5-4-8-22(11-13)10-12-6-7-14(19)9-15(12)18/h6-7,9,13H,3-5,8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyXVZCYEFEGPGMJD-CYBMUJFWSA-N
MW352.84 g/mol
LogP2.77
Rot. Bonds4

About 5-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one

5-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 95228997) has the molecular formula C17H22ClFN4O and a molecular weight of 352.84 g/mol. Its IUPAC name is 5-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
PubChem CID95228997
Molecular FormulaC17H22ClFN4O
Molecular Weight352.84 g/mol
Exact Mass352.15
IUPAC Name5-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c([C@@H]2CCCN(Cc3ccc(F)cc3Cl)C2)nn(C)c1=O
InChIInChI=1S/C17H22ClFN4O/c1-3-23-16(20-21(2)17(23)24)13-5-4-8-22(11-13)10-12-6-7-14(19)9-15(12)18/h6-7,9,13H,3-5,8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyXVZCYEFEGPGMJD-CYBMUJFWSA-N
XLogP2.77
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 56759008
4-ethyl-5-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56741932
5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 95214059
4-ethyl-2-methyl-5-[1-[(5-propylfuran-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one
CID 56710617
ethyl 4-[[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 95202974
4-ethyl-2-methyl-5-[(3S)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]-1,2,4-triazol-3-one
CID 95206126
(2S)-2-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]butanamide
CID 119884082
1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidin-4-amine
CID 79867288
2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121118259
1-[(2-chloro-4-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide
CID 77041991
4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidine
CID 114682230
N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62592371

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (CID 95228997) is 5-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is CCn1c([C@@H]2CCCN(Cc3ccc(F)cc3Cl)C2)nn(C)c1=O.
What is the InChIKey of 5-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is XVZCYEFEGPGMJD-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22ClFN4O/c1-3-23-16(20-21(2)17(23)24)13-5-4-8-22(11-13)10-12-6-7-14(19)9-15(12)18/h6-7,9,13H,3-5,8,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of 5-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
5-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 352.84 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 95228997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).