4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid

C16H15ClF3N3O4 — CID 155250290

IUPAC4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1OC1CCC(c2cc(OC(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C16H15ClF3N3O4/c17-12-6-5-10(27-16(18,19)20)7-11(12)8-1-3-9(4-2-8)26-14-13(15(24)25)21-23-22-14/h5-9H,1-4H2,(H,24,25)(H,21,22,23)
InChIKeyGTLGHTMTLBUDGM-UHFFFAOYSA-N
MW405.76 g/mol
LogP4.16
Rot. Bonds5

About 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid

4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid (PubChem CID 155250290) has the molecular formula C16H15ClF3N3O4 and a molecular weight of 405.76 g/mol. Its IUPAC name is 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
PubChem CID155250290
Molecular FormulaC16H15ClF3N3O4
Molecular Weight405.76 g/mol
Exact Mass405.07
IUPAC Name4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1OC1CCC(c2cc(OC(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C16H15ClF3N3O4/c17-12-6-5-10(27-16(18,19)20)7-11(12)8-1-3-9(4-2-8)26-14-13(15(24)25)21-23-22-14/h5-9H,1-4H2,(H,24,25)(H,21,22,23)
InChIKeyGTLGHTMTLBUDGM-UHFFFAOYSA-N
XLogP4.16
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.76
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid (CID 155250290) is 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid is O=C(O)c1[nH]nnc1OC1CCC(c2cc(OC(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid?
The InChIKey is GTLGHTMTLBUDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O4/c17-12-6-5-10(27-16(18,19)20)7-11(12)8-1-3-9(4-2-8)26-14-13(15(24)25)21-23-22-14/h5-9H,1-4H2,(H,24,25)(H,21,22,23).
What are the key properties of 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid?
4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid has a molecular weight of 405.76 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 155250290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).