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

C20H18Cl2N4O2 — CID 122172189

IUPAC3-[1-(2,3-dichlorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=C(c1cccc(Cl)c1Cl)N1CCC(c2n[nH]c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C20H18Cl2N4O2/c21-16-8-4-7-15(17(16)22)19(27)25-11-9-13(10-12-25)18-23-24-20(28)26(18)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,24,28)
InChIKeyKHBAUHJLTWWSFD-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.89
Rot. Bonds3

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

3-[1-(2,3-dichlorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 122172189) has the molecular formula C20H18Cl2N4O2 and a molecular weight of 417.30 g/mol. Its IUPAC name is 3-[1-(2,3-dichlorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(2,3-dichlorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID122172189
Molecular FormulaC20H18Cl2N4O2
Molecular Weight417.30 g/mol
Exact Mass416.08
IUPAC Name3-[1-(2,3-dichlorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=C(c1cccc(Cl)c1Cl)N1CCC(c2n[nH]c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C20H18Cl2N4O2/c21-16-8-4-7-15(17(16)22)19(27)25-11-9-13(10-12-25)18-23-24-20(28)26(18)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,24,28)
InChIKeyKHBAUHJLTWWSFD-UHFFFAOYSA-N
XLogP3.89
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2-ethoxybenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 91809875
6-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 56708356
3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 91809791
4-phenyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91809903
4-(4-methylphenyl)-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91906953
3-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 56709135
3-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 91890655
5-chloro-3-[(3S)-3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 95191677
4-(4-methylphenyl)-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890702
3-[(3R)-1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 95222667
3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 56719208
3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91890712

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dichlorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(2,3-dichlorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one (CID 122172189) is 3-[1-(2,3-dichlorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(2,3-dichlorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(2,3-dichlorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one is O=C(c1cccc(Cl)c1Cl)N1CCC(c2n[nH]c(=O)n2-c2ccccc2)CC1.
What is the InChIKey of 3-[1-(2,3-dichlorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is KHBAUHJLTWWSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O2/c21-16-8-4-7-15(17(16)22)19(27)25-11-9-13(10-12-25)18-23-24-20(28)26(18)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,24,28).
What are the key properties of 3-[1-(2,3-dichlorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
3-[1-(2,3-dichlorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 417.30 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dichlorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 122172189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).