[3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone

C16H16ClF3N4OS — CID 11188905

IUPAC[3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F
InChIInChI=1S/C16H16ClF3N4OS/c17-12-6-4-11(5-7-12)13-21-14(26-10-16(18,19)20)24(22-13)15(25)23-8-2-1-3-9-23/h4-7H,1-3,8-10H2
InChIKeyGTBUYLWBDILEPY-UHFFFAOYSA-N
MW404.85 g/mol
LogP4.71
Rot. Bonds3

About [3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone

[3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone (PubChem CID 11188905) has the molecular formula C16H16ClF3N4OS and a molecular weight of 404.85 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone
PubChem CID11188905
Molecular FormulaC16H16ClF3N4OS
Molecular Weight404.85 g/mol
Exact Mass404.07
IUPAC Name[3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F
InChIInChI=1S/C16H16ClF3N4OS/c17-12-6-4-11(5-7-12)13-21-14(26-10-16(18,19)20)24(22-13)15(25)23-8-2-1-3-9-23/h4-7H,1-3,8-10H2
InChIKeyGTBUYLWBDILEPY-UHFFFAOYSA-N
XLogP4.71
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone (CID 11188905) is [3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone is O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F.
What is the InChIKey of [3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone?
The InChIKey is GTBUYLWBDILEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4OS/c17-12-6-4-11(5-7-12)13-21-14(26-10-16(18,19)20)24(22-13)15(25)23-8-2-1-3-9-23/h4-7H,1-3,8-10H2.
What are the key properties of [3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone?
[3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone has a molecular weight of 404.85 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 11188905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).