4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid

C16H9ClF3N3O4 — CID 155415463

IUPAC4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1Oc1ccc(-c2ccc(OC(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C16H9ClF3N3O4/c17-12-7-10(26-14-13(15(24)25)21-23-22-14)5-6-11(12)8-1-3-9(4-2-8)27-16(18,19)20/h1-7H,(H,24,25)(H,21,22,23)
InChIKeyCMZCAXWFXNXKKE-UHFFFAOYSA-N
MW399.71 g/mol
LogP4.51
Rot. Bonds5

About 4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid

4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid (PubChem CID 155415463) has the molecular formula C16H9ClF3N3O4 and a molecular weight of 399.71 g/mol. Its IUPAC name is 4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid
PubChem CID155415463
Molecular FormulaC16H9ClF3N3O4
Molecular Weight399.71 g/mol
Exact Mass399.02
IUPAC Name4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1Oc1ccc(-c2ccc(OC(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C16H9ClF3N3O4/c17-12-7-10(26-14-13(15(24)25)21-23-22-14)5-6-11(12)8-1-3-9(4-2-8)27-16(18,19)20/h1-7H,(H,24,25)(H,21,22,23)
InChIKeyCMZCAXWFXNXKKE-UHFFFAOYSA-N
XLogP4.51
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.71
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid (CID 155415463) is 4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid is O=C(O)c1[nH]nnc1Oc1ccc(-c2ccc(OC(F)(F)F)cc2)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid?
The InChIKey is CMZCAXWFXNXKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N3O4/c17-12-7-10(26-14-13(15(24)25)21-23-22-14)5-6-11(12)8-1-3-9(4-2-8)27-16(18,19)20/h1-7H,(H,24,25)(H,21,22,23).
What are the key properties of 4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid?
4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid has a molecular weight of 399.71 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 155415463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).