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

C17H18F4N4O2S — CID 119103209

IUPAC2-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)CSc3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C17H18F4N4O2S/c1-23-15(17(19,20)21)22-25(16(23)27)12-6-8-24(9-7-12)14(26)10-28-13-4-2-11(18)3-5-13/h2-5,12H,6-10H2,1H3
InChIKeyYJXDWOBOOOMKOF-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.70
Rot. Bonds4

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

2-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 119103209) has the molecular formula C17H18F4N4O2S and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID119103209
Molecular FormulaC17H18F4N4O2S
Molecular Weight418.42 g/mol
Exact Mass418.11
IUPAC Name2-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)CSc3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C17H18F4N4O2S/c1-23-15(17(19,20)21)22-25(16(23)27)12-6-8-24(9-7-12)14(26)10-28-13-4-2-11(18)3-5-13/h2-5,12H,6-10H2,1H3
InChIKeyYJXDWOBOOOMKOF-UHFFFAOYSA-N
XLogP2.70
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 119103209) is 2-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)CSc3ccc(F)cc3)CC2)c1=O.
What is the InChIKey of 2-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is YJXDWOBOOOMKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4O2S/c1-23-15(17(19,20)21)22-25(16(23)27)12-6-8-24(9-7-12)14(26)10-28-13-4-2-11(18)3-5-13/h2-5,12H,6-10H2,1H3.
What are the key properties of 2-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 418.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 119103209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).