1-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexan-1-ol

C20H26FN3O2S — CID 47555821

IUPAC1-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexan-1-ol
SMILESOC1(CSc2nnc(-c3ccc(F)cc3)n2CC2CCCO2)CCCCC1
InChIInChI=1S/C20H26FN3O2S/c21-16-8-6-15(7-9-16)18-22-23-19(24(18)13-17-5-4-12-26-17)27-14-20(25)10-2-1-3-11-20/h6-9,17,25H,1-5,10-14H2
InChIKeyLTPRMLPRFYKQIE-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.05
Rot. Bonds6

About 1-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexan-1-ol

1-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexan-1-ol (PubChem CID 47555821) has the molecular formula C20H26FN3O2S and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexan-1-ol
PubChem CID47555821
Molecular FormulaC20H26FN3O2S
Molecular Weight391.51 g/mol
Exact Mass391.17
IUPAC Name1-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexan-1-ol
SMILESOC1(CSc2nnc(-c3ccc(F)cc3)n2CC2CCCO2)CCCCC1
InChIInChI=1S/C20H26FN3O2S/c21-16-8-6-15(7-9-16)18-22-23-19(24(18)13-17-5-4-12-26-17)27-14-20(25)10-2-1-3-11-20/h6-9,17,25H,1-5,10-14H2
InChIKeyLTPRMLPRFYKQIE-UHFFFAOYSA-N
XLogP4.05
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexan-1-ol with MolForge

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Related Compounds

2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7758054
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 7758021
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113403
3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113443
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 51139508
propan-2-yl 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55309856
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 4022518
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252230
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252231
3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848069

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexan-1-ol?
The IUPAC name of 1-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexan-1-ol (CID 47555821) is 1-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexan-1-ol is OC1(CSc2nnc(-c3ccc(F)cc3)n2CC2CCCO2)CCCCC1.
What is the InChIKey of 1-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexan-1-ol?
The InChIKey is LTPRMLPRFYKQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2S/c21-16-8-6-15(7-9-16)18-22-23-19(24(18)13-17-5-4-12-26-17)27-14-20(25)10-2-1-3-11-20/h6-9,17,25H,1-5,10-14H2.
What are the key properties of 1-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexan-1-ol?
1-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexan-1-ol has a molecular weight of 391.51 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexan-1-ol is sourced from PubChem (CID 47555821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).