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

C27H21ClF3N5O2S — CID 90446963

IUPAC5-[(4-chlorophenyl)methyl]-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole
SMILESCc1nc(C(F)(F)F)cn1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H21ClF3N5O2S/c1-17-33-26(27(29,30)31)16-35(17)24-11-8-20(19-4-3-5-23(13-19)39(2,37)38)14-25(24)36-22(15-32-34-36)12-18-6-9-21(28)10-7-18/h3-11,13-16H,12H2,1-2H3
InChIKeyNBIQZGVDEOXCQF-UHFFFAOYSA-N
MW572.01 g/mol
LogP6.09
Rot. Bonds6

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

5-[(4-chlorophenyl)methyl]-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole (PubChem CID 90446963) has the molecular formula C27H21ClF3N5O2S and a molecular weight of 572.01 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole
PubChem CID90446963
Molecular FormulaC27H21ClF3N5O2S
Molecular Weight572.01 g/mol
Exact Mass571.11
IUPAC Name5-[(4-chlorophenyl)methyl]-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole
SMILESCc1nc(C(F)(F)F)cn1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H21ClF3N5O2S/c1-17-33-26(27(29,30)31)16-35(17)24-11-8-20(19-4-3-5-23(13-19)39(2,37)38)14-25(24)36-22(15-32-34-36)12-18-6-9-21(28)10-7-18/h3-11,13-16H,12H2,1-2H3
InChIKeyNBIQZGVDEOXCQF-UHFFFAOYSA-N
XLogP6.09
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.01
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole
CID 122616833
5-(4-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole
CID 90447108
5-[(2-chlorophenyl)methyl]-1-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]triazole
CID 122627771
(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
[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
[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-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
1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
CID 122616936
5-(3-chloro-5-fluorophenyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
CID 90447528
5-(4-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)-2-[5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole
CID 86298056
3-[3-[3-[(4-chlorophenyl)methyl]triazol-4-yl]-4-[4-(difluoromethyl)-2-methylimidazol-1-yl]phenyl]-N-methylbenzenesulfonamide
CID 90447248
2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole
CID 90447076

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole (CID 90446963) is 5-[(4-chlorophenyl)methyl]-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole is Cc1nc(C(F)(F)F)cn1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole?
The InChIKey is NBIQZGVDEOXCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N5O2S/c1-17-33-26(27(29,30)31)16-35(17)24-11-8-20(19-4-3-5-23(13-19)39(2,37)38)14-25(24)36-22(15-32-34-36)12-18-6-9-21(28)10-7-18/h3-11,13-16H,12H2,1-2H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole?
5-[(4-chlorophenyl)methyl]-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole has a molecular weight of 572.01 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole is sourced from PubChem (CID 90446963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).