5-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one

C20H18ClFN4O2 — CID 137299476

IUPAC5-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
SMILESO=C(c1ccccc1Cl)N1CCCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C20H18ClFN4O2/c21-17-6-2-1-5-16(17)19(27)25-11-3-4-13(12-25)18-23-20(28)26(24-18)15-9-7-14(22)8-10-15/h1-2,5-10,13H,3-4,11-12H2,(H,23,24,28)
InChIKeyLQWBURPKDULRAP-UHFFFAOYSA-N
MW400.84 g/mol
LogP3.37
Rot. Bonds3

About 5-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one

5-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one (PubChem CID 137299476) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is 5-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
PubChem CID137299476
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC Name5-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
SMILESO=C(c1ccccc1Cl)N1CCCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C20H18ClFN4O2/c21-17-6-2-1-5-16(17)19(27)25-11-3-4-13(12-25)18-23-20(28)26(24-18)15-9-7-14(22)8-10-15/h1-2,5-10,13H,3-4,11-12H2,(H,23,24,28)
InChIKeyLQWBURPKDULRAP-UHFFFAOYSA-N
XLogP3.37
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137299382
5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299492
(2-chlorophenyl)-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 124949617
5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299266
(2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608526
(2-chlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 668837
2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299343
2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299270
(2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130954
(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763
[1-(2-chlorobenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone
CID 11174940
2-(4-fluorophenyl)-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299391

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one (CID 137299476) is 5-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one is O=C(c1ccccc1Cl)N1CCCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)C1.
What is the InChIKey of 5-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is LQWBURPKDULRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c21-17-6-2-1-5-16(17)19(27)25-11-3-4-13(12-25)18-23-20(28)26(24-18)15-9-7-14(22)8-10-15/h1-2,5-10,13H,3-4,11-12H2,(H,23,24,28).
What are the key properties of 5-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
5-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 400.84 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).