5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid

C16H15ClF3N3O3S — CID 155250536

IUPAC5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SC1CCC(c2cc(OC(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C16H15ClF3N3O3S/c17-12-6-3-9(26-16(18,19)20)7-11(12)8-1-4-10(5-2-8)27-14-13(15(24)25)21-23-22-14/h3,6-8,10H,1-2,4-5H2,(H,24,25)(H,21,22,23)
InChIKeyCODIMNJFWPKGBK-UHFFFAOYSA-N
MW421.83 g/mol
LogP4.87
Rot. Bonds5

About 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid

5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid (PubChem CID 155250536) has the molecular formula C16H15ClF3N3O3S and a molecular weight of 421.83 g/mol. Its IUPAC name is 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
PubChem CID155250536
Molecular FormulaC16H15ClF3N3O3S
Molecular Weight421.83 g/mol
Exact Mass421.05
IUPAC Name5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SC1CCC(c2cc(OC(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C16H15ClF3N3O3S/c17-12-6-3-9(26-16(18,19)20)7-11(12)8-1-4-10(5-2-8)27-14-13(15(24)25)21-23-22-14/h3,6-8,10H,1-2,4-5H2,(H,24,25)(H,21,22,23)
InChIKeyCODIMNJFWPKGBK-UHFFFAOYSA-N
XLogP4.87
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
CID 155250507
4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 155250290
ethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422229
ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylic acid;4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol;5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
CID 159829535
5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid
CID 155250263
5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2H-triazole-4-carboxylic acid
CID 155250183
5-(4-quinolin-6-ylcyclohexyl)sulfanyl-2H-triazole-4-carboxylic acid
CID 155250175
2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid
CID 155250214
2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987
5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid
CID 83656916
5-[[2-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfanyl]-2H-triazole-4-carboxylic acid
CID 155250208
2-(chloromethyl)-1-cyclopropyl-4-(trifluoromethoxy)benzene
CID 174897462

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid (CID 155250536) is 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1SC1CCC(c2cc(OC(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid?
The InChIKey is CODIMNJFWPKGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O3S/c17-12-6-3-9(26-16(18,19)20)7-11(12)8-1-4-10(5-2-8)27-14-13(15(24)25)21-23-22-14/h3,6-8,10H,1-2,4-5H2,(H,24,25)(H,21,22,23).
What are the key properties of 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid?
5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid has a molecular weight of 421.83 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 155250536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).