4-cyclohexyl-3-(furan-2-yl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole

C17H23N3O2S — CID 84603570

IUPAC4-cyclohexyl-3-(furan-2-yl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
SMILESc1coc(-c2nnc(SCC3CCCO3)n2C2CCCCC2)c1
InChIInChI=1S/C17H23N3O2S/c1-2-6-13(7-3-1)20-16(15-9-5-11-22-15)18-19-17(20)23-12-14-8-4-10-21-14/h5,9,11,13-14H,1-4,6-8,10,12H2
InChIKeyKLKZWFHXTXTWPR-UHFFFAOYSA-N
MW333.46 g/mol
LogP4.31
Rot. Bonds5

About 4-cyclohexyl-3-(furan-2-yl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole

4-cyclohexyl-3-(furan-2-yl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole (PubChem CID 84603570) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 4-cyclohexyl-3-(furan-2-yl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclohexyl-3-(furan-2-yl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
PubChem CID84603570
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name4-cyclohexyl-3-(furan-2-yl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
SMILESc1coc(-c2nnc(SCC3CCCO3)n2C2CCCCC2)c1
InChIInChI=1S/C17H23N3O2S/c1-2-6-13(7-3-1)20-16(15-9-5-11-22-15)18-19-17(20)23-12-14-8-4-10-21-14/h5,9,11,13-14H,1-4,6-8,10,12H2
InChIKeyKLKZWFHXTXTWPR-UHFFFAOYSA-N
XLogP4.31
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 1248845
3-(2-chlorophenyl)-4-cyclopentyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 84601796
4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 8010324
4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 84603573
4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 27354237
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 21373757
3-[4-cyclopropyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724695
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7030479
N-(2-cyanoethyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7817831
3-[3-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 60523055
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 51215768
N-(3-acetylphenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112777717

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-(furan-2-yl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-cyclohexyl-3-(furan-2-yl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole (CID 84603570) is 4-cyclohexyl-3-(furan-2-yl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-cyclohexyl-3-(furan-2-yl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-cyclohexyl-3-(furan-2-yl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole is c1coc(-c2nnc(SCC3CCCO3)n2C2CCCCC2)c1.
What is the InChIKey of 4-cyclohexyl-3-(furan-2-yl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole?
The InChIKey is KLKZWFHXTXTWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-2-6-13(7-3-1)20-16(15-9-5-11-22-15)18-19-17(20)23-12-14-8-4-10-21-14/h5,9,11,13-14H,1-4,6-8,10,12H2.
What are the key properties of 4-cyclohexyl-3-(furan-2-yl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole?
4-cyclohexyl-3-(furan-2-yl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole has a molecular weight of 333.46 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(furan-2-yl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 84603570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).