1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole

C27H19F6N5O2S — CID 122616833

IUPAC1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole
SMILESCc1nc(C(F)(F)F)cn1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H19F6N5O2S/c1-16-35-25(27(31,32)33)15-37(16)22-11-8-19(18-4-3-5-21(12-18)41(2,39)40)13-23(22)38-24(14-34-36-38)17-6-9-20(10-7-17)26(28,29)30/h3-15H,1-2H3
InChIKeyNUWUDBIKFRKMFQ-UHFFFAOYSA-N
MW591.54 g/mol
LogP6.54
Rot. Bonds5

About 1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole

1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole (PubChem CID 122616833) has the molecular formula C27H19F6N5O2S and a molecular weight of 591.54 g/mol. Its IUPAC name is 1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole
PubChem CID122616833
Molecular FormulaC27H19F6N5O2S
Molecular Weight591.54 g/mol
Exact Mass591.12
IUPAC Name1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole
SMILESCc1nc(C(F)(F)F)cn1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H19F6N5O2S/c1-16-35-25(27(31,32)33)15-37(16)22-11-8-19(18-4-3-5-21(12-18)41(2,39)40)13-23(22)38-24(14-34-36-38)17-6-9-20(10-7-17)26(28,29)30/h3-15H,1-2H3
InChIKeyNUWUDBIKFRKMFQ-UHFFFAOYSA-N
XLogP6.54
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.54
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole
CID 90447108
5-[(4-chlorophenyl)methyl]-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole
CID 90446963
5-(4-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)-2-[5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole
CID 86298056
[2-chloro-4-[3-[5-(3,4-dichlorophenyl)triazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol
CID 122616858
1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
CID 122616936
5-[(2-chlorophenyl)methyl]-1-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]triazole
CID 122627771
[2-fluoro-4-[3-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]triazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol
CID 90447200
2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole
CID 90447076
[4-[3-[5-[3-chloro-4-(trifluoromethoxy)phenyl]triazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 122616859
2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,3-oxazole
CID 90447074
(4-chlorophenyl)-[3-[5-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazol-4-yl]methanone
CID 122616954
5-[6-(difluoromethoxy)-3-pyridinyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
CID 90447140

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole (CID 122616833) is 1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole is Cc1nc(C(F)(F)F)cn1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole?
The InChIKey is NUWUDBIKFRKMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N5O2S/c1-16-35-25(27(31,32)33)15-37(16)22-11-8-19(18-4-3-5-21(12-18)41(2,39)40)13-23(22)38-24(14-34-36-38)17-6-9-20(10-7-17)26(28,29)30/h3-15H,1-2H3.
What are the key properties of 1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole?
1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole has a molecular weight of 591.54 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 122616833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).