2-[(2,4-dichlorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one

C16H20Cl2N4O3S — CID 30864571

IUPAC2-[(2,4-dichlorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
SMILESCn1c([C@@H]2CCCN(S(C)(=O)=O)C2)nn(Cc2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C16H20Cl2N4O3S/c1-20-15(12-4-3-7-21(9-12)26(2,24)25)19-22(16(20)23)10-11-5-6-13(17)8-14(11)18/h5-6,8,12H,3-4,7,9-10H2,1-2H3/t12-/m1/s1
InChIKeyGXPLJUXWOBRHIT-GFCCVEGCSA-N
MW419.33 g/mol
LogP2.08
Rot. Bonds4

About 2-[(2,4-dichlorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one

2-[(2,4-dichlorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 30864571) has the molecular formula C16H20Cl2N4O3S and a molecular weight of 419.33 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID30864571
Molecular FormulaC16H20Cl2N4O3S
Molecular Weight419.33 g/mol
Exact Mass418.06
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
SMILESCn1c([C@@H]2CCCN(S(C)(=O)=O)C2)nn(Cc2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C16H20Cl2N4O3S/c1-20-15(12-4-3-7-21(9-12)26(2,24)25)19-22(16(20)23)10-11-5-6-13(17)8-14(11)18/h5-6,8,12H,3-4,7,9-10H2,1-2H3/t12-/m1/s1
InChIKeyGXPLJUXWOBRHIT-GFCCVEGCSA-N
XLogP2.08
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2,4-dichlorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 30864564
4-methyl-2-[(2-methylphenyl)methyl]-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 30864584
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 30864633
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 28559692
5-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 95228997
5-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 56759008
5-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121117726
2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121118259
methyl 4-[[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]benzoate
CID 30864472
5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117670
(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
CID 95891569
5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121117736

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one (CID 30864571) is 2-[(2,4-dichlorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one is Cn1c([C@@H]2CCCN(S(C)(=O)=O)C2)nn(Cc2ccc(Cl)cc2Cl)c1=O.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is GXPLJUXWOBRHIT-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20Cl2N4O3S/c1-20-15(12-4-3-7-21(9-12)26(2,24)25)19-22(16(20)23)10-11-5-6-13(17)8-14(11)18/h5-6,8,12H,3-4,7,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
2-[(2,4-dichlorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 419.33 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 30864571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).