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

C20H18ClFN4O2 — CID 137299490

IUPAC5-[1-(4-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
SMILESO=C(c1ccc(Cl)cc1)N1CCCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C20H18ClFN4O2/c21-15-5-3-13(4-6-15)19(27)25-11-1-2-14(12-25)18-23-20(28)26(24-18)17-9-7-16(22)8-10-17/h3-10,14H,1-2,11-12H2,(H,23,24,28)
InChIKeyBMCJWCSJPBWONN-UHFFFAOYSA-N
MW400.84 g/mol
LogP3.37
Rot. Bonds3

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

5-[1-(4-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one (PubChem CID 137299490) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is 5-[1-(4-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(4-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
PubChem CID137299490
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC Name5-[1-(4-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
SMILESO=C(c1ccc(Cl)cc1)N1CCCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C20H18ClFN4O2/c21-15-5-3-13(4-6-15)19(27)25-11-1-2-14(12-25)18-23-20(28)26(24-18)17-9-7-16(22)8-10-17/h3-10,14H,1-2,11-12H2,(H,23,24,28)
InChIKeyBMCJWCSJPBWONN-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-[(4-fluorophenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137299385
2-[4-(3-chloro-4-fluorophenyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 86581750
5-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809760
3-[1-(2-Chloro-4-fluorobenzoyl)piperidin-4-YL]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91906945
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299324
5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 137299337
2-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137299353
2-(4-fluorophenyl)-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137299493
3-[1-(3-Fluoro-4-methylbenzoyl)piperidin-4-YL]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890666
3-[1-(3-Fluorobenzoyl)piperidin-4-YL]-4-(4-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890672
5-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91890698
8-(2-Chloro-4-fluorobenzoyl)-2-(2-chlorophenyl)-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91890993

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(4-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one (CID 137299490) is 5-[1-(4-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(4-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(4-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one is O=C(c1ccc(Cl)cc1)N1CCCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)C1.
What is the InChIKey of 5-[1-(4-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is BMCJWCSJPBWONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c21-15-5-3-13(4-6-15)19(27)25-11-1-2-14(12-25)18-23-20(28)26(24-18)17-9-7-16(22)8-10-17/h3-10,14H,1-2,11-12H2,(H,23,24,28).
What are the key properties of 5-[1-(4-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
5-[1-(4-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-(4-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).