methyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate

C23H16F3N3O2 — CID 175948854

IUPACmethyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccccc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C23H16F3N3O2/c1-31-22(30)18-11-17(15-5-3-2-4-6-15)12-20(13-18)29-14-21(27-28-29)16-7-9-19(10-8-16)23(24,25)26/h2-14H,1H3
InChIKeyPUVMUZWYJNLMJY-UHFFFAOYSA-N
MW423.39 g/mol
LogP5.41
Rot. Bonds4

About methyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate

methyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate (PubChem CID 175948854) has the molecular formula C23H16F3N3O2 and a molecular weight of 423.39 g/mol. Its IUPAC name is methyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
PubChem CID175948854
Molecular FormulaC23H16F3N3O2
Molecular Weight423.39 g/mol
Exact Mass423.12
IUPAC Namemethyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccccc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C23H16F3N3O2/c1-31-22(30)18-11-17(15-5-3-2-4-6-15)12-20(13-18)29-14-21(27-28-29)16-7-9-19(10-8-16)23(24,25)26/h2-14H,1H3
InChIKeyPUVMUZWYJNLMJY-UHFFFAOYSA-N
XLogP5.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
The IUPAC name of methyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate (CID 175948854) is methyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
The canonical SMILES for methyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate is COC(=O)c1cc(-c2ccccc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1.
What is the InChIKey of methyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
The InChIKey is PUVMUZWYJNLMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O2/c1-31-22(30)18-11-17(15-5-3-2-4-6-15)12-20(13-18)29-14-21(27-28-29)16-7-9-19(10-8-16)23(24,25)26/h2-14H,1H3.
What are the key properties of methyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
methyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate has a molecular weight of 423.39 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate is sourced from PubChem (CID 175948854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).