ethyl 5-[1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate

C14H19F3N4O3S — CID 146091781

IUPACethyl 5-[1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2CCN(C(=O)CSCC(F)(F)F)CC2)n1
InChIInChI=1S/C14H19F3N4O3S/c1-2-24-13(23)12-18-11(19-20-12)9-3-5-21(6-4-9)10(22)7-25-8-14(15,16)17/h9H,2-8H2,1H3,(H,18,19,20)
InChIKeyHFYXTFDKIPSVAF-UHFFFAOYSA-N
MW380.39 g/mol
LogP1.98
Rot. Bonds6

About ethyl 5-[1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate

ethyl 5-[1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 146091781) has the molecular formula C14H19F3N4O3S and a molecular weight of 380.39 g/mol. Its IUPAC name is ethyl 5-[1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID146091781
Molecular FormulaC14H19F3N4O3S
Molecular Weight380.39 g/mol
Exact Mass380.11
IUPAC Nameethyl 5-[1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2CCN(C(=O)CSCC(F)(F)F)CC2)n1
InChIInChI=1S/C14H19F3N4O3S/c1-2-24-13(23)12-18-11(19-20-12)9-3-5-21(6-4-9)10(22)7-25-8-14(15,16)17/h9H,2-8H2,1H3,(H,18,19,20)
InChIKeyHFYXTFDKIPSVAF-UHFFFAOYSA-N
XLogP1.98
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate (CID 146091781) is ethyl 5-[1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(C2CCN(C(=O)CSCC(F)(F)F)CC2)n1.
What is the InChIKey of ethyl 5-[1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is HFYXTFDKIPSVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O3S/c1-2-24-13(23)12-18-11(19-20-12)9-3-5-21(6-4-9)10(22)7-25-8-14(15,16)17/h9H,2-8H2,1H3,(H,18,19,20).
What are the key properties of ethyl 5-[1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 380.39 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 146091781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).