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

C20H20ClFN4O — CID 137299385

IUPAC2-(4-chlorophenyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(C2CCCN(Cc3ccc(F)cc3)C2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClFN4O/c21-16-5-9-18(10-6-16)26-20(27)23-19(24-26)15-2-1-11-25(13-15)12-14-3-7-17(22)8-4-14/h3-10,15H,1-2,11-13H2,(H,23,24,27)
InChIKeyRYCNDCDJMCRFBP-UHFFFAOYSA-N
MW386.86 g/mol
LogP3.73
Rot. Bonds4

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

2-(4-chlorophenyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299385) has the molecular formula C20H20ClFN4O and a molecular weight of 386.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299385
Molecular FormulaC20H20ClFN4O
Molecular Weight386.86 g/mol
Exact Mass386.13
IUPAC Name2-(4-chlorophenyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(C2CCCN(Cc3ccc(F)cc3)C2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClFN4O/c21-16-5-9-18(10-6-16)26-20(27)23-19(24-26)15-2-1-11-25(13-15)12-14-3-7-17(22)8-4-14/h3-10,15H,1-2,11-13H2,(H,23,24,27)
InChIKeyRYCNDCDJMCRFBP-UHFFFAOYSA-N
XLogP3.73
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one (CID 137299385) is 2-(4-chlorophenyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one is O=c1[nH]c(C2CCCN(Cc3ccc(F)cc3)C2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is RYCNDCDJMCRFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O/c21-16-5-9-18(10-6-16)26-20(27)23-19(24-26)15-2-1-11-25(13-15)12-14-3-7-17(22)8-4-14/h3-10,15H,1-2,11-13H2,(H,23,24,27).
What are the key properties of 2-(4-chlorophenyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one?
2-(4-chlorophenyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 386.86 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).