2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone

C10H13F3N4OS — CID 38793824

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(CSc1ncn[nH]1)N1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C10H13F3N4OS/c11-10(12,13)7-2-1-3-17(4-7)8(18)5-19-9-14-6-15-16-9/h6-7H,1-5H2,(H,14,15,16)/t7-/m1/s1
InChIKeyAGUBQRIHFJVTBT-SSDOTTSWSA-N
MW294.30 g/mol
LogP1.70
Rot. Bonds3

About 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone

2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 38793824) has the molecular formula C10H13F3N4OS and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID38793824
Molecular FormulaC10H13F3N4OS
Molecular Weight294.30 g/mol
Exact Mass294.08
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(CSc1ncn[nH]1)N1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C10H13F3N4OS/c11-10(12,13)7-2-1-3-17(4-7)8(18)5-19-9-14-6-15-16-9/h6-7H,1-5H2,(H,14,15,16)/t7-/m1/s1
InChIKeyAGUBQRIHFJVTBT-SSDOTTSWSA-N
XLogP1.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone (CID 38793824) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone is O=C(CSc1ncn[nH]1)N1CCC[C@@H](C(F)(F)F)C1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is AGUBQRIHFJVTBT-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H13F3N4OS/c11-10(12,13)7-2-1-3-17(4-7)8(18)5-19-9-14-6-15-16-9/h6-7H,1-5H2,(H,14,15,16)/t7-/m1/s1.
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone?
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 294.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 38793824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).