2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one

C23H26Cl2N4O — CID 121118259

IUPAC2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(Cc3ccc(Cl)cc3Cl)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C23H26Cl2N4O/c1-2-28-22(26-29(23(28)30)15-17-6-4-3-5-7-17)18-10-12-27(13-11-18)16-19-8-9-20(24)14-21(19)25/h3-9,14,18H,2,10-13,15-16H2,1H3
InChIKeyCNMIQYOEYBLNEJ-UHFFFAOYSA-N
MW445.39 g/mol
LogP4.80
Rot. Bonds6

About 2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one

2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one (PubChem CID 121118259) has the molecular formula C23H26Cl2N4O and a molecular weight of 445.39 g/mol. Its IUPAC name is 2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
PubChem CID121118259
Molecular FormulaC23H26Cl2N4O
Molecular Weight445.39 g/mol
Exact Mass444.15
IUPAC Name2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(Cc3ccc(Cl)cc3Cl)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C23H26Cl2N4O/c1-2-28-22(26-29(23(28)30)15-17-6-4-3-5-7-17)18-10-12-27(13-11-18)16-19-8-9-20(24)14-21(19)25/h3-9,14,18H,2,10-13,15-16H2,1H3
InChIKeyCNMIQYOEYBLNEJ-UHFFFAOYSA-N
XLogP4.80
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one (CID 121118259) is 2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one is CCn1c(C2CCN(Cc3ccc(Cl)cc3Cl)CC2)nn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
The InChIKey is CNMIQYOEYBLNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O/c1-2-28-22(26-29(23(28)30)15-17-6-4-3-5-7-17)18-10-12-27(13-11-18)16-19-8-9-20(24)14-21(19)25/h3-9,14,18H,2,10-13,15-16H2,1H3.
What are the key properties of 2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one has a molecular weight of 445.39 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121118259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).