1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol

C17H22FN3OS — CID 111476274

IUPAC1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CSc2nnc(-c3ccccc3F)n2C)CC1
InChIInChI=1S/C17H22FN3OS/c1-12-7-9-17(22,10-8-12)11-23-16-20-19-15(21(16)2)13-5-3-4-6-14(13)18/h3-6,12,22H,7-11H2,1-2H3
InChIKeyXRWRNIYGFPGBOD-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.65
Rot. Bonds4

About 1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol

1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol (PubChem CID 111476274) has the molecular formula C17H22FN3OS and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol
PubChem CID111476274
Molecular FormulaC17H22FN3OS
Molecular Weight335.45 g/mol
Exact Mass335.15
IUPAC Name1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CSc2nnc(-c3ccccc3F)n2C)CC1
InChIInChI=1S/C17H22FN3OS/c1-12-7-9-17(22,10-8-12)11-23-16-20-19-15(21(16)2)13-5-3-4-6-14(13)18/h3-6,12,22H,7-11H2,1-2H3
InChIKeyXRWRNIYGFPGBOD-UHFFFAOYSA-N
XLogP3.65
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol with MolForge

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Related Compounds

1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol
CID 111476242
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7427219
[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane
CID 56529378
4-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]cyclohexan-1-ol
CID 111476221
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7427177
3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 78764759
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931362
1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylcyclohexan-1-ol
CID 111476295
3-(2-fluorophenyl)-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole
CID 112785164
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide
CID 78865908
1-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 2536355
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2996183

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol (CID 111476274) is 1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol is CC1CCC(O)(CSc2nnc(-c3ccccc3F)n2C)CC1.
What is the InChIKey of 1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol?
The InChIKey is XRWRNIYGFPGBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3OS/c1-12-7-9-17(22,10-8-12)11-23-16-20-19-15(21(16)2)13-5-3-4-6-14(13)18/h3-6,12,22H,7-11H2,1-2H3.
What are the key properties of 1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol?
1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol has a molecular weight of 335.45 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 111476274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).