(2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one

C21H20FN3OS — CID 7988298

IUPAC(2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C21H20FN3OS/c22-17-12-10-16(11-13-17)20-23-24-21(27-19-9-5-4-8-18(19)26)25(20)14-15-6-2-1-3-7-15/h1-3,6-7,10-13,19H,4-5,8-9,14H2/t19-/m0/s1
InChIKeyXCNNMYLCGISFMM-IBGZPJMESA-N
MW381.48 g/mol
LogP4.74
Rot. Bonds5

About (2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one

(2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (PubChem CID 7988298) has the molecular formula C21H20FN3OS and a molecular weight of 381.48 g/mol. Its IUPAC name is (2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
PubChem CID7988298
Molecular FormulaC21H20FN3OS
Molecular Weight381.48 g/mol
Exact Mass381.13
IUPAC Name(2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C21H20FN3OS/c22-17-12-10-16(11-13-17)20-23-24-21(27-19-9-5-4-8-18(19)26)25(20)14-15-6-2-1-3-7-15/h1-3,6-7,10-13,19H,4-5,8-9,14H2/t19-/m0/s1
InChIKeyXCNNMYLCGISFMM-IBGZPJMESA-N
XLogP4.74
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one with MolForge

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Related Compounds

3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4881901
(2R)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 95169603
(2R)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 95169604
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 7895626
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 4677128
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3877381
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 4883261
(2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2086096
(2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7814504
(3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 9399379
(3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 7988732
(3R)-3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2578164

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (CID 7988298) is (2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is O=C1CCCC[C@@H]1Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1.
What is the InChIKey of (2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The InChIKey is XCNNMYLCGISFMM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20FN3OS/c22-17-12-10-16(11-13-17)20-23-24-21(27-19-9-5-4-8-18(19)26)25(20)14-15-6-2-1-3-7-15/h1-3,6-7,10-13,19H,4-5,8-9,14H2/t19-/m0/s1.
What are the key properties of (2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
(2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 381.48 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 7988298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).