6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid

C25H15Cl2F3N4O3S — CID 68536357

IUPAC6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
SMILESCc1cc(OCc2c(C(F)(F)F)nnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)nsc2c1
InChIInChI=1S/C25H15Cl2F3N4O3S/c1-12-9-14(6-8-15(12)13-5-7-16-20(10-13)38-32-21(16)24(35)36)37-11-19-23(25(28,29)30)31-33-34(19)22-17(26)3-2-4-18(22)27/h2-10H,11H2,1H3,(H,35,36)
InChIKeyRVPVPGRKVVWOCV-UHFFFAOYSA-N
MW579.39 g/mol
LogP7.46
Rot. Bonds6

About 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid

6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid (PubChem CID 68536357) has the molecular formula C25H15Cl2F3N4O3S and a molecular weight of 579.39 g/mol. Its IUPAC name is 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
PubChem CID68536357
Molecular FormulaC25H15Cl2F3N4O3S
Molecular Weight579.39 g/mol
Exact Mass578.02
IUPAC Name6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
SMILESCc1cc(OCc2c(C(F)(F)F)nnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)nsc2c1
InChIInChI=1S/C25H15Cl2F3N4O3S/c1-12-9-14(6-8-15(12)13-5-7-16-20(10-13)38-32-21(16)24(35)36)37-11-19-23(25(28,29)30)31-33-34(19)22-17(26)3-2-4-18(22)27/h2-10H,11H2,1H3,(H,35,36)
InChIKeyRVPVPGRKVVWOCV-UHFFFAOYSA-N
XLogP7.46
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.39
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-{4-[3-(2,6-Dichloro-phenyl)-5-trifluoromethyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-phenyl}-1-isopropyl-1H-indazole-3-carboxylic Acid
CID 24862901
6-{4-[3-(2,6-Dichloro-phenyl)-5-trifluoromethyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-phenyl}-benzo[b]thiophene-3-carboxylic acid methyl ester
CID 57652733
6-{4-[3-(2,6-Dichloro-phenyl)-5-trifluoromethyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-phenyl}-benzo[b]thiophene-3-carboxylic Acid
CID 57652734
4-[4-[[3-(2,6-Dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid
CID 68530024
6-[4-[[3-(2,6-Dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-methylindazole-3-carboxylic acid
CID 68534452
4-[4-[[3-(2,6-Dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]benzoic acid
CID 68536415
6-[4-[[4-Cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
CID 67528130
6-[4-[[3-(2,6-Dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid
CID 68529988
6-[4-[[5-Cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid
CID 68530183
6-[4-[[3-(2,6-Dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-2-carboxylic acid
CID 68533456
6-[4-[[5-Cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
CID 68534436
2-[4-[[3-(2,6-Dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]-1-benzothiophene-6-carboxylic acid
CID 68535145

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?
The IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid (CID 68536357) is 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?
The canonical SMILES for 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid is Cc1cc(OCc2c(C(F)(F)F)nnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)nsc2c1.
What is the InChIKey of 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?
The InChIKey is RVPVPGRKVVWOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2F3N4O3S/c1-12-9-14(6-8-15(12)13-5-7-16-20(10-13)38-32-21(16)24(35)36)37-11-19-23(25(28,29)30)31-33-34(19)22-17(26)3-2-4-18(22)27/h2-10H,11H2,1H3,(H,35,36).
What are the key properties of 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?
6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid has a molecular weight of 579.39 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid is sourced from PubChem (CID 68536357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).