methyl 4-[[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]benzoate

C18H24N4O5S — CID 30864472

IUPACmethyl 4-[[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(C)c2=O)cc1
InChIInChI=1S/C18H24N4O5S/c1-20-16(14-8-10-21(11-9-14)28(3,25)26)19-22(18(20)24)12-13-4-6-15(7-5-13)17(23)27-2/h4-7,14H,8-12H2,1-3H3
InChIKeyARYOHDBQTISENU-UHFFFAOYSA-N
MW408.48 g/mol
LogP0.56
Rot. Bonds5

About methyl 4-[[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]benzoate

methyl 4-[[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]benzoate (PubChem CID 30864472) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is methyl 4-[[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]benzoate
PubChem CID30864472
Molecular FormulaC18H24N4O5S
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC Namemethyl 4-[[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(C)c2=O)cc1
InChIInChI=1S/C18H24N4O5S/c1-20-16(14-8-10-21(11-9-14)28(3,25)26)19-22(18(20)24)12-13-4-6-15(7-5-13)17(23)27-2/h4-7,14H,8-12H2,1-3H3
InChIKeyARYOHDBQTISENU-UHFFFAOYSA-N
XLogP0.56
TPSA103.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]benzoate (CID 30864472) is methyl 4-[[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(C)c2=O)cc1.
What is the InChIKey of methyl 4-[[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]benzoate?
The InChIKey is ARYOHDBQTISENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-20-16(14-8-10-21(11-9-14)28(3,25)26)19-22(18(20)24)12-13-4-6-15(7-5-13)17(23)27-2/h4-7,14H,8-12H2,1-3H3.
What are the key properties of methyl 4-[[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]benzoate?
methyl 4-[[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]benzoate has a molecular weight of 408.48 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]benzoate is sourced from PubChem (CID 30864472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).