3-(3-chlorophenyl)-5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole

C21H28ClN3O2S — CID 54580243

IUPAC3-(3-chlorophenyl)-5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole
SMILESCCS(=O)(=O)CCC12CCC(c3nnc(-c4cccc(Cl)c4)n3C)(CC1)CC2
InChIInChI=1S/C21H28ClN3O2S/c1-3-28(26,27)14-13-20-7-10-21(11-8-20,12-9-20)19-24-23-18(25(19)2)16-5-4-6-17(22)15-16/h4-6,15H,3,7-14H2,1-2H3
InChIKeyFDUGOQBNTQPANC-UHFFFAOYSA-N
MW421.99 g/mol
LogP4.55
Rot. Bonds6

About 3-(3-chlorophenyl)-5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole

3-(3-chlorophenyl)-5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole (PubChem CID 54580243) has the molecular formula C21H28ClN3O2S and a molecular weight of 421.99 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole
PubChem CID54580243
Molecular FormulaC21H28ClN3O2S
Molecular Weight421.99 g/mol
Exact Mass421.16
IUPAC Name3-(3-chlorophenyl)-5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole
SMILESCCS(=O)(=O)CCC12CCC(c3nnc(-c4cccc(Cl)c4)n3C)(CC1)CC2
InChIInChI=1S/C21H28ClN3O2S/c1-3-28(26,27)14-13-20-7-10-21(11-8-20,12-9-20)19-24-23-18(25(19)2)16-5-4-6-17(22)15-16/h4-6,15H,3,7-14H2,1-2H3
InChIKeyFDUGOQBNTQPANC-UHFFFAOYSA-N
XLogP4.55
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.99
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(3-chlorophenyl)-5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole (CID 54580243) is 3-(3-chlorophenyl)-5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole is CCS(=O)(=O)CCC12CCC(c3nnc(-c4cccc(Cl)c4)n3C)(CC1)CC2.
What is the InChIKey of 3-(3-chlorophenyl)-5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole?
The InChIKey is FDUGOQBNTQPANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2S/c1-3-28(26,27)14-13-20-7-10-21(11-8-20,12-9-20)19-24-23-18(25(19)2)16-5-4-6-17(22)15-16/h4-6,15H,3,7-14H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole?
3-(3-chlorophenyl)-5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole has a molecular weight of 421.99 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 54580243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).