1-[3-chloro-1-methylsulfonyl-5-phenyl-2-[4-(trifluoromethyl)imidazol-1-yl]cyclohexa-2,4-dien-1-yl]-5-(4-chlorophenyl)triazole

C25H18Cl2F3N5O2S — CID 122616840

IUPAC1-[3-chloro-1-methylsulfonyl-5-phenyl-2-[4-(trifluoromethyl)imidazol-1-yl]cyclohexa-2,4-dien-1-yl]-5-(4-chlorophenyl)triazole
SMILESCS(=O)(=O)C1(n2nncc2-c2ccc(Cl)cc2)CC(c2ccccc2)=CC(Cl)=C1n1cnc(C(F)(F)F)c1
InChIInChI=1S/C25H18Cl2F3N5O2S/c1-38(36,37)24(35-21(13-32-33-35)17-7-9-19(26)10-8-17)12-18(16-5-3-2-4-6-16)11-20(27)23(24)34-14-22(31-15-34)25(28,29)30/h2-11,13-15H,12H2,1H3
InChIKeyMQQSBJDHUOVYHE-UHFFFAOYSA-N
MW580.42 g/mol
LogP6.11
Rot. Bonds5

About 1-[3-chloro-1-methylsulfonyl-5-phenyl-2-[4-(trifluoromethyl)imidazol-1-yl]cyclohexa-2,4-dien-1-yl]-5-(4-chlorophenyl)triazole

1-[3-chloro-1-methylsulfonyl-5-phenyl-2-[4-(trifluoromethyl)imidazol-1-yl]cyclohexa-2,4-dien-1-yl]-5-(4-chlorophenyl)triazole (PubChem CID 122616840) has the molecular formula C25H18Cl2F3N5O2S and a molecular weight of 580.42 g/mol. Its IUPAC name is 1-[3-chloro-1-methylsulfonyl-5-phenyl-2-[4-(trifluoromethyl)imidazol-1-yl]cyclohexa-2,4-dien-1-yl]-5-(4-chlorophenyl)triazole.

Molecular Properties

Compound Name1-[3-chloro-1-methylsulfonyl-5-phenyl-2-[4-(trifluoromethyl)imidazol-1-yl]cyclohexa-2,4-dien-1-yl]-5-(4-chlorophenyl)triazole
PubChem CID122616840
Molecular FormulaC25H18Cl2F3N5O2S
Molecular Weight580.42 g/mol
Exact Mass579.05
IUPAC Name1-[3-chloro-1-methylsulfonyl-5-phenyl-2-[4-(trifluoromethyl)imidazol-1-yl]cyclohexa-2,4-dien-1-yl]-5-(4-chlorophenyl)triazole
SMILESCS(=O)(=O)C1(n2nncc2-c2ccc(Cl)cc2)CC(c2ccccc2)=CC(Cl)=C1n1cnc(C(F)(F)F)c1
InChIInChI=1S/C25H18Cl2F3N5O2S/c1-38(36,37)24(35-21(13-32-33-35)17-7-9-19(26)10-8-17)12-18(16-5-3-2-4-6-16)11-20(27)23(24)34-14-22(31-15-34)25(28,29)30/h2-11,13-15H,12H2,1H3
InChIKeyMQQSBJDHUOVYHE-UHFFFAOYSA-N
XLogP6.11
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.42
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]imidazole-4-carboxylic acid
CID 90424563
2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-5-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 90424218
4-(4-chlorophenyl)-3-[5-(3-methylsulfonylphenyl)-2-[4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,2-dihydrotriazole
CID 90447352
N-[5-(4-chlorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide
CID 23209750
1-(2-fluorophenyl)-4-(trifluoromethyl)imidazole
CID 154447473
N-[4-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67646351
2-(4-chloro-3,5-diphenylpyrazol-1-yl)benzenesulfonamide;2-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 70230174
3-chloro-2-[4-(trifluoromethyl)imidazol-1-yl]pyridine
CID 91332850
2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 10135715
5-[(4-chlorophenyl)methyl]-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole
CID 90446963
1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 22747151
[1-(4-chlorophenyl)-4-hydroxypyrazol-3-yl]-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methanone
CID 54613586

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-1-methylsulfonyl-5-phenyl-2-[4-(trifluoromethyl)imidazol-1-yl]cyclohexa-2,4-dien-1-yl]-5-(4-chlorophenyl)triazole?
The IUPAC name of 1-[3-chloro-1-methylsulfonyl-5-phenyl-2-[4-(trifluoromethyl)imidazol-1-yl]cyclohexa-2,4-dien-1-yl]-5-(4-chlorophenyl)triazole (CID 122616840) is 1-[3-chloro-1-methylsulfonyl-5-phenyl-2-[4-(trifluoromethyl)imidazol-1-yl]cyclohexa-2,4-dien-1-yl]-5-(4-chlorophenyl)triazole.
What is the SMILES notation for 1-[3-chloro-1-methylsulfonyl-5-phenyl-2-[4-(trifluoromethyl)imidazol-1-yl]cyclohexa-2,4-dien-1-yl]-5-(4-chlorophenyl)triazole?
The canonical SMILES for 1-[3-chloro-1-methylsulfonyl-5-phenyl-2-[4-(trifluoromethyl)imidazol-1-yl]cyclohexa-2,4-dien-1-yl]-5-(4-chlorophenyl)triazole is CS(=O)(=O)C1(n2nncc2-c2ccc(Cl)cc2)CC(c2ccccc2)=CC(Cl)=C1n1cnc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-chloro-1-methylsulfonyl-5-phenyl-2-[4-(trifluoromethyl)imidazol-1-yl]cyclohexa-2,4-dien-1-yl]-5-(4-chlorophenyl)triazole?
The InChIKey is MQQSBJDHUOVYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F3N5O2S/c1-38(36,37)24(35-21(13-32-33-35)17-7-9-19(26)10-8-17)12-18(16-5-3-2-4-6-16)11-20(27)23(24)34-14-22(31-15-34)25(28,29)30/h2-11,13-15H,12H2,1H3.
What are the key properties of 1-[3-chloro-1-methylsulfonyl-5-phenyl-2-[4-(trifluoromethyl)imidazol-1-yl]cyclohexa-2,4-dien-1-yl]-5-(4-chlorophenyl)triazole?
1-[3-chloro-1-methylsulfonyl-5-phenyl-2-[4-(trifluoromethyl)imidazol-1-yl]cyclohexa-2,4-dien-1-yl]-5-(4-chlorophenyl)triazole has a molecular weight of 580.42 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-1-methylsulfonyl-5-phenyl-2-[4-(trifluoromethyl)imidazol-1-yl]cyclohexa-2,4-dien-1-yl]-5-(4-chlorophenyl)triazole is sourced from PubChem (CID 122616840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).