4-(4-chloro-3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

C17H17ClF3N3O6 — CID 155250472

IUPAC4-(4-chloro-3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1ccc(Cl)c(OC2CCCCC2)c1
InChIInChI=1S/C15H16ClN3O4.C2HF3O2/c16-11-7-6-10(23-14-13(15(20)21)17-19-18-14)8-12(11)22-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h6-9H,1-5H2,(H,20,21)(H,17,18,19);(H,6,7)
InChIKeyRDCHOPULHRPNDQ-UHFFFAOYSA-N
MW451.79 g/mol
LogP4.29
Rot. Bonds5

About 4-(4-chloro-3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

4-(4-chloro-3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155250472) has the molecular formula C17H17ClF3N3O6 and a molecular weight of 451.79 g/mol. Its IUPAC name is 4-(4-chloro-3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-chloro-3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155250472
Molecular FormulaC17H17ClF3N3O6
Molecular Weight451.79 g/mol
Exact Mass451.08
IUPAC Name4-(4-chloro-3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1ccc(Cl)c(OC2CCCCC2)c1
InChIInChI=1S/C15H16ClN3O4.C2HF3O2/c16-11-7-6-10(23-14-13(15(20)21)17-19-18-14)8-12(11)22-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h6-9H,1-5H2,(H,20,21)(H,17,18,19);(H,6,7)
InChIKeyRDCHOPULHRPNDQ-UHFFFAOYSA-N
XLogP4.29
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.79
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-chloro-3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155250472) is 4-(4-chloro-3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-chloro-3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-chloro-3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1ccc(Cl)c(OC2CCCCC2)c1.
What is the InChIKey of 4-(4-chloro-3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RDCHOPULHRPNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4.C2HF3O2/c16-11-7-6-10(23-14-13(15(20)21)17-19-18-14)8-12(11)22-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h6-9H,1-5H2,(H,20,21)(H,17,18,19);(H,6,7).
What are the key properties of 4-(4-chloro-3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
4-(4-chloro-3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 451.79 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155250472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).