3-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one

C21H22F2N4O3S — CID 91628767

IUPAC3-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccccc1-n1c(CC2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)n[nH]c1=O
InChIInChI=1S/C21H22F2N4O3S/c1-14-4-2-3-5-19(14)27-20(24-25-21(27)28)12-15-8-10-26(11-9-15)31(29,30)16-6-7-17(22)18(23)13-16/h2-7,13,15H,8-12H2,1H3,(H,25,28)
InChIKeyNONBFUWHAXMJAB-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.79
Rot. Bonds5

About 3-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one

3-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 91628767) has the molecular formula C21H22F2N4O3S and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID91628767
Molecular FormulaC21H22F2N4O3S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name3-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccccc1-n1c(CC2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)n[nH]c1=O
InChIInChI=1S/C21H22F2N4O3S/c1-14-4-2-3-5-19(14)27-20(24-25-21(27)28)12-15-8-10-26(11-9-15)31(29,30)16-6-7-17(22)18(23)13-16/h2-7,13,15H,8-12H2,1H3,(H,25,28)
InChIKeyNONBFUWHAXMJAB-UHFFFAOYSA-N
XLogP2.79
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one (CID 91628767) is 3-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one is Cc1ccccc1-n1c(CC2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)n[nH]c1=O.
What is the InChIKey of 3-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is NONBFUWHAXMJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3S/c1-14-4-2-3-5-19(14)27-20(24-25-21(27)28)12-15-8-10-26(11-9-15)31(29,30)16-6-7-17(22)18(23)13-16/h2-7,13,15H,8-12H2,1H3,(H,25,28).
What are the key properties of 3-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one?
3-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 448.50 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91628767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).