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

C27H24ClN5O2S — CID 122627771

IUPAC5-[(2-chlorophenyl)methyl]-1-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]triazole
SMILESCc1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-n2nncc2Cc2ccccc2Cl)c(C)n1
InChIInChI=1S/C27H24ClN5O2S/c1-18-17-32(19(2)30-18)26-12-11-21(20-8-6-9-24(14-20)36(3,34)35)15-27(26)33-23(16-29-31-33)13-22-7-4-5-10-25(22)28/h4-12,14-17H,13H2,1-3H3
InChIKeyBJOBYJOCAVNWHW-UHFFFAOYSA-N
MW518.04 g/mol
LogP5.38
Rot. Bonds6

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

5-[(2-chlorophenyl)methyl]-1-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]triazole (PubChem CID 122627771) has the molecular formula C27H24ClN5O2S and a molecular weight of 518.04 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-1-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]triazole.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-1-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]triazole
PubChem CID122627771
Molecular FormulaC27H24ClN5O2S
Molecular Weight518.04 g/mol
Exact Mass517.13
IUPAC Name5-[(2-chlorophenyl)methyl]-1-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]triazole
SMILESCc1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-n2nncc2Cc2ccccc2Cl)c(C)n1
InChIInChI=1S/C27H24ClN5O2S/c1-18-17-32(19(2)30-18)26-12-11-21(20-8-6-9-24(14-20)36(3,34)35)15-27(26)33-23(16-29-31-33)13-22-7-4-5-10-25(22)28/h4-12,14-17H,13H2,1-3H3
InChIKeyBJOBYJOCAVNWHW-UHFFFAOYSA-N
XLogP5.38
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.04
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-1-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]triazole?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-1-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]triazole (CID 122627771) is 5-[(2-chlorophenyl)methyl]-1-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]triazole.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-1-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]triazole?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-1-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]triazole is Cc1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-n2nncc2Cc2ccccc2Cl)c(C)n1.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-1-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]triazole?
The InChIKey is BJOBYJOCAVNWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2S/c1-18-17-32(19(2)30-18)26-12-11-21(20-8-6-9-24(14-20)36(3,34)35)15-27(26)33-23(16-29-31-33)13-22-7-4-5-10-25(22)28/h4-12,14-17H,13H2,1-3H3.
What are the key properties of 5-[(2-chlorophenyl)methyl]-1-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]triazole?
5-[(2-chlorophenyl)methyl]-1-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]triazole has a molecular weight of 518.04 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-1-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]triazole is sourced from PubChem (CID 122627771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).