(2S)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one

C10H12F3N3OS — CID 97018608

IUPAC(2S)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1Sc1nncn1CC(F)(F)F
InChIInChI=1S/C10H12F3N3OS/c11-10(12,13)5-16-6-14-15-9(16)18-8-4-2-1-3-7(8)17/h6,8H,1-5H2/t8-/m0/s1
InChIKeyIZZLWPUNUODMKZ-QMMMGPOBSA-N
MW279.29 g/mol
LogP2.44
Rot. Bonds3

About (2S)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one

(2S)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (PubChem CID 97018608) has the molecular formula C10H12F3N3OS and a molecular weight of 279.29 g/mol. Its IUPAC name is (2S)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
PubChem CID97018608
Molecular FormulaC10H12F3N3OS
Molecular Weight279.29 g/mol
Exact Mass279.07
IUPAC Name(2S)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1Sc1nncn1CC(F)(F)F
InChIInChI=1S/C10H12F3N3OS/c11-10(12,13)5-16-6-14-15-9(16)18-8-4-2-1-3-7(8)17/h6,8H,1-5H2/t8-/m0/s1
InChIKeyIZZLWPUNUODMKZ-QMMMGPOBSA-N
XLogP2.44
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (CID 97018608) is (2S)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is O=C1CCCC[C@@H]1Sc1nncn1CC(F)(F)F.
What is the InChIKey of (2S)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The InChIKey is IZZLWPUNUODMKZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12F3N3OS/c11-10(12,13)5-16-6-14-15-9(16)18-8-4-2-1-3-7(8)17/h6,8H,1-5H2/t8-/m0/s1.
What are the key properties of (2S)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
(2S)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 279.29 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 97018608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).