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

C27H25Cl2N3O2S — CID 44576944

IUPAC3-[2-chloro-4-(4-ethylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
SMILESCCS(=O)(=O)c1ccc(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)cc1
InChIInChI=1S/C27H25Cl2N3O2S/c1-3-35(33,34)22-12-5-18(6-13-22)19-7-14-23(24(29)17-19)25-30-31-26(32(25)2)27(15-4-16-27)20-8-10-21(28)11-9-20/h5-14,17H,3-4,15-16H2,1-2H3
InChIKeyKWTGDOCRFJEKDS-UHFFFAOYSA-N
MW526.49 g/mol
LogP6.72
Rot. Bonds6

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

3-[2-chloro-4-(4-ethylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole (PubChem CID 44576944) has the molecular formula C27H25Cl2N3O2S and a molecular weight of 526.49 g/mol. Its IUPAC name is 3-[2-chloro-4-(4-ethylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-chloro-4-(4-ethylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
PubChem CID44576944
Molecular FormulaC27H25Cl2N3O2S
Molecular Weight526.49 g/mol
Exact Mass525.10
IUPAC Name3-[2-chloro-4-(4-ethylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
SMILESCCS(=O)(=O)c1ccc(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)cc1
InChIInChI=1S/C27H25Cl2N3O2S/c1-3-35(33,34)22-12-5-18(6-13-22)19-7-14-23(24(29)17-19)25-30-31-26(32(25)2)27(15-4-16-27)20-8-10-21(28)11-9-20/h5-14,17H,3-4,15-16H2,1-2H3
InChIKeyKWTGDOCRFJEKDS-UHFFFAOYSA-N
XLogP6.72
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 56.72
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-(4-ethylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-chloro-4-(4-ethylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole (CID 44576944) is 3-[2-chloro-4-(4-ethylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-chloro-4-(4-ethylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-chloro-4-(4-ethylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole is CCS(=O)(=O)c1ccc(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)cc1.
What is the InChIKey of 3-[2-chloro-4-(4-ethylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
The InChIKey is KWTGDOCRFJEKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O2S/c1-3-35(33,34)22-12-5-18(6-13-22)19-7-14-23(24(29)17-19)25-30-31-26(32(25)2)27(15-4-16-27)20-8-10-21(28)11-9-20/h5-14,17H,3-4,15-16H2,1-2H3.
What are the key properties of 3-[2-chloro-4-(4-ethylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
3-[2-chloro-4-(4-ethylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole has a molecular weight of 526.49 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(4-ethylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 44576944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).