4-methyl-2-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

C17H21F3N4O3S — CID 122269009

IUPAC4-methyl-2-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1ccc(CS(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)cc1
InChIInChI=1S/C17H21F3N4O3S/c1-12-3-5-13(6-4-12)11-28(26,27)23-9-7-14(8-10-23)24-16(25)22(2)15(21-24)17(18,19)20/h3-6,14H,7-11H2,1-2H3
InChIKeyUBYRBAHSBZOWJH-UHFFFAOYSA-N
MW418.44 g/mol
LogP2.08
Rot. Bonds4

About 4-methyl-2-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

4-methyl-2-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122269009) has the molecular formula C17H21F3N4O3S and a molecular weight of 418.44 g/mol. Its IUPAC name is 4-methyl-2-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122269009
Molecular FormulaC17H21F3N4O3S
Molecular Weight418.44 g/mol
Exact Mass418.13
IUPAC Name4-methyl-2-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1ccc(CS(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)cc1
InChIInChI=1S/C17H21F3N4O3S/c1-12-3-5-13(6-4-12)11-28(26,27)23-9-7-14(8-10-23)24-16(25)22(2)15(21-24)17(18,19)20/h3-6,14H,7-11H2,1-2H3
InChIKeyUBYRBAHSBZOWJH-UHFFFAOYSA-N
XLogP2.08
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122269009) is 4-methyl-2-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cc1ccc(CS(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)cc1.
What is the InChIKey of 4-methyl-2-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is UBYRBAHSBZOWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O3S/c1-12-3-5-13(6-4-12)11-28(26,27)23-9-7-14(8-10-23)24-16(25)22(2)15(21-24)17(18,19)20/h3-6,14H,7-11H2,1-2H3.
What are the key properties of 4-methyl-2-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-methyl-2-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 418.44 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 4-methyl-2-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122269009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).