4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]-1H-triazole-5-carboxylic acid

C17H18F3N3O4 — CID 155250345

IUPAC4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1OCC1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H18F3N3O4/c18-17(19,20)27-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-26-15-14(16(24)25)21-23-22-15/h5-8,10-11H,1-4,9H2,(H,24,25)(H,21,22,23)
InChIKeyCGSGLUDIROUXLZ-UHFFFAOYSA-N
MW385.34 g/mol
LogP3.75
Rot. Bonds6

About 4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]-1H-triazole-5-carboxylic acid

4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]-1H-triazole-5-carboxylic acid (PubChem CID 155250345) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is 4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]-1H-triazole-5-carboxylic acid
PubChem CID155250345
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1OCC1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H18F3N3O4/c18-17(19,20)27-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-26-15-14(16(24)25)21-23-22-15/h5-8,10-11H,1-4,9H2,(H,24,25)(H,21,22,23)
InChIKeyCGSGLUDIROUXLZ-UHFFFAOYSA-N
XLogP3.75
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]-1H-triazole-5-carboxylic acid (CID 155250345) is 4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]-1H-triazole-5-carboxylic acid is O=C(O)c1[nH]nnc1OCC1CCC(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]-1H-triazole-5-carboxylic acid?
The InChIKey is CGSGLUDIROUXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c18-17(19,20)27-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-26-15-14(16(24)25)21-23-22-15/h5-8,10-11H,1-4,9H2,(H,24,25)(H,21,22,23).
What are the key properties of 4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]-1H-triazole-5-carboxylic acid?
4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]-1H-triazole-5-carboxylic acid has a molecular weight of 385.34 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 155250345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).