3-cyclohexyl-1-(4-ethylphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole

C19H27N3O2S — CID 154874011

IUPAC3-cyclohexyl-1-(4-ethylphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole
SMILESCCc1ccc(-n2nc(C3CCCCC3)nc2CCS(C)(=O)=O)cc1
InChIInChI=1S/C19H27N3O2S/c1-3-15-9-11-17(12-10-15)22-18(13-14-25(2,23)24)20-19(21-22)16-7-5-4-6-8-16/h9-12,16H,3-8,13-14H2,1-2H3
InChIKeyDFKOHENGJUOMOX-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.46
Rot. Bonds6

About 3-cyclohexyl-1-(4-ethylphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole

3-cyclohexyl-1-(4-ethylphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole (PubChem CID 154874011) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 3-cyclohexyl-1-(4-ethylphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexyl-1-(4-ethylphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole
PubChem CID154874011
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name3-cyclohexyl-1-(4-ethylphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole
SMILESCCc1ccc(-n2nc(C3CCCCC3)nc2CCS(C)(=O)=O)cc1
InChIInChI=1S/C19H27N3O2S/c1-3-15-9-11-17(12-10-15)22-18(13-14-25(2,23)24)20-19(21-22)16-7-5-4-6-8-16/h9-12,16H,3-8,13-14H2,1-2H3
InChIKeyDFKOHENGJUOMOX-UHFFFAOYSA-N
XLogP3.46
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(4-ethylphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole?
The IUPAC name of 3-cyclohexyl-1-(4-ethylphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole (CID 154874011) is 3-cyclohexyl-1-(4-ethylphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexyl-1-(4-ethylphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole?
The canonical SMILES for 3-cyclohexyl-1-(4-ethylphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole is CCc1ccc(-n2nc(C3CCCCC3)nc2CCS(C)(=O)=O)cc1.
What is the InChIKey of 3-cyclohexyl-1-(4-ethylphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole?
The InChIKey is DFKOHENGJUOMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-3-15-9-11-17(12-10-15)22-18(13-14-25(2,23)24)20-19(21-22)16-7-5-4-6-8-16/h9-12,16H,3-8,13-14H2,1-2H3.
What are the key properties of 3-cyclohexyl-1-(4-ethylphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole?
3-cyclohexyl-1-(4-ethylphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole has a molecular weight of 361.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(4-ethylphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole is sourced from PubChem (CID 154874011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).