3-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole

C26H23Cl2N3O2S — CID 44576875

IUPAC3-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C26H23Cl2N3O2S/c1-31-24(29-30-25(31)26(13-4-14-26)19-8-10-20(27)11-9-19)22-12-7-18(16-23(22)28)17-5-3-6-21(15-17)34(2,32)33/h3,5-12,15-16H,4,13-14H2,1-2H3
InChIKeyWMIKNIOIIKGHNU-UHFFFAOYSA-N
MW512.46 g/mol
LogP6.33
Rot. Bonds5

About 3-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole

3-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole (PubChem CID 44576875) has the molecular formula C26H23Cl2N3O2S and a molecular weight of 512.46 g/mol. Its IUPAC name is 3-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
PubChem CID44576875
Molecular FormulaC26H23Cl2N3O2S
Molecular Weight512.46 g/mol
Exact Mass511.09
IUPAC Name3-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C26H23Cl2N3O2S/c1-31-24(29-30-25(31)26(13-4-14-26)19-8-10-20(27)11-9-19)22-12-7-18(16-23(22)28)17-5-3-6-21(15-17)34(2,32)33/h3,5-12,15-16H,4,13-14H2,1-2H3
InChIKeyWMIKNIOIIKGHNU-UHFFFAOYSA-N
XLogP6.33
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole (CID 44576875) is 3-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole is Cn1c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
The InChIKey is WMIKNIOIIKGHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O2S/c1-31-24(29-30-25(31)26(13-4-14-26)19-8-10-20(27)11-9-19)22-12-7-18(16-23(22)28)17-5-3-6-21(15-17)34(2,32)33/h3,5-12,15-16H,4,13-14H2,1-2H3.
What are the key properties of 3-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
3-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole has a molecular weight of 512.46 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 44576875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).