5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

C24H23ClF3N3O4S — CID 155422235

IUPAC5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2SC2CCC(c3cc(OC(F)(F)F)ccc3Cl)CC2)cc1
InChIInChI=1S/C24H23ClF3N3O4S/c1-34-16-6-2-14(3-7-16)13-31-22(21(23(32)33)29-30-31)36-18-9-4-15(5-10-18)19-12-17(8-11-20(19)25)35-24(26,27)28/h2-3,6-8,11-12,15,18H,4-5,9-10,13H2,1H3,(H,32,33)
InChIKeyGXYWRKLBVQHETE-UHFFFAOYSA-N
MW541.98 g/mol
LogP6.40
Rot. Bonds8

About 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 155422235) has the molecular formula C24H23ClF3N3O4S and a molecular weight of 541.98 g/mol. Its IUPAC name is 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
PubChem CID155422235
Molecular FormulaC24H23ClF3N3O4S
Molecular Weight541.98 g/mol
Exact Mass541.10
IUPAC Name5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2SC2CCC(c3cc(OC(F)(F)F)ccc3Cl)CC2)cc1
InChIInChI=1S/C24H23ClF3N3O4S/c1-34-16-6-2-14(3-7-16)13-31-22(21(23(32)33)29-30-31)36-18-9-4-15(5-10-18)19-12-17(8-11-20(19)25)35-24(26,27)28/h2-3,6-8,11-12,15,18H,4-5,9-10,13H2,1H3,(H,32,33)
InChIKeyGXYWRKLBVQHETE-UHFFFAOYSA-N
XLogP6.40
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.98
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (CID 155422235) is 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is COc1ccc(Cn2nnc(C(=O)O)c2SC2CCC(c3cc(OC(F)(F)F)ccc3Cl)CC2)cc1.
What is the InChIKey of 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is GXYWRKLBVQHETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O4S/c1-34-16-6-2-14(3-7-16)13-31-22(21(23(32)33)29-30-31)36-18-9-4-15(5-10-18)19-12-17(8-11-20(19)25)35-24(26,27)28/h2-3,6-8,11-12,15,18H,4-5,9-10,13H2,1H3,(H,32,33).
What are the key properties of 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 541.98 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 155422235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).