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

C17H24N4O3S — CID 30864584

IUPAC4-methyl-2-[(2-methylphenyl)methyl]-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
SMILESCc1ccccc1Cn1nc([C@@H]2CCCN(S(C)(=O)=O)C2)n(C)c1=O
InChIInChI=1S/C17H24N4O3S/c1-13-7-4-5-8-14(13)12-21-17(22)19(2)16(18-21)15-9-6-10-20(11-15)25(3,23)24/h4-5,7-8,15H,6,9-12H2,1-3H3/t15-/m1/s1
InChIKeyGZKCKKIPGYQKRM-OAHLLOKOSA-N
MW364.47 g/mol
LogP1.08
Rot. Bonds4

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

4-methyl-2-[(2-methylphenyl)methyl]-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 30864584) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 4-methyl-2-[(2-methylphenyl)methyl]-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[(2-methylphenyl)methyl]-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID30864584
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name4-methyl-2-[(2-methylphenyl)methyl]-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
SMILESCc1ccccc1Cn1nc([C@@H]2CCCN(S(C)(=O)=O)C2)n(C)c1=O
InChIInChI=1S/C17H24N4O3S/c1-13-7-4-5-8-14(13)12-21-17(22)19(2)16(18-21)15-9-6-10-20(11-15)25(3,23)24/h4-5,7-8,15H,6,9-12H2,1-3H3/t15-/m1/s1
InChIKeyGZKCKKIPGYQKRM-OAHLLOKOSA-N
XLogP1.08
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2,4-dichlorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 30864571
2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 30864564
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
(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
CID 95891569
2-[(2-methylphenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53157954
methyl 4-[[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]benzoate
CID 30864472
5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117641
5-[(2-fluorophenyl)methyl]-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3-oxazole
CID 124978728
4-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrimidine
CID 95808838
4-methyl-2-[(2-methylphenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-one
CID 121116951
5-benzyl-2-(1-methylsulfonylpiperidin-3-yl)pyridine
CID 110264018
4-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631569

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-methylphenyl)methyl]-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[(2-methylphenyl)methyl]-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one (CID 30864584) is 4-methyl-2-[(2-methylphenyl)methyl]-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[(2-methylphenyl)methyl]-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[(2-methylphenyl)methyl]-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one is Cc1ccccc1Cn1nc([C@@H]2CCCN(S(C)(=O)=O)C2)n(C)c1=O.
What is the InChIKey of 4-methyl-2-[(2-methylphenyl)methyl]-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is GZKCKKIPGYQKRM-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-13-7-4-5-8-14(13)12-21-17(22)19(2)16(18-21)15-9-6-10-20(11-15)25(3,23)24/h4-5,7-8,15H,6,9-12H2,1-3H3/t15-/m1/s1.
What are the key properties of 4-methyl-2-[(2-methylphenyl)methyl]-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
4-methyl-2-[(2-methylphenyl)methyl]-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 364.47 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-methylphenyl)methyl]-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 30864584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).