3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzoic acid

C16H10F3N3O3 — CID 11631641

IUPAC3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C16H10F3N3O3/c17-16(18,19)25-13-6-4-12(5-7-13)22-9-20-14(21-22)10-2-1-3-11(8-10)15(23)24/h1-9H,(H,23,24)
InChIKeyJMPGGBIVEQYVJU-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.53
Rot. Bonds4

About 3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzoic acid

3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzoic acid (PubChem CID 11631641) has the molecular formula C16H10F3N3O3 and a molecular weight of 349.27 g/mol. Its IUPAC name is 3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzoic acid
PubChem CID11631641
Molecular FormulaC16H10F3N3O3
Molecular Weight349.27 g/mol
Exact Mass349.07
IUPAC Name3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C16H10F3N3O3/c17-16(18,19)25-13-6-4-12(5-7-13)22-9-20-14(21-22)10-2-1-3-11(8-10)15(23)24/h1-9H,(H,23,24)
InChIKeyJMPGGBIVEQYVJU-UHFFFAOYSA-N
XLogP3.53
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzoic acid?
The IUPAC name of 3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzoic acid (CID 11631641) is 3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzoic acid?
The canonical SMILES for 3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzoic acid is O=C(O)c1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1.
What is the InChIKey of 3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzoic acid?
The InChIKey is JMPGGBIVEQYVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O3/c17-16(18,19)25-13-6-4-12(5-7-13)22-9-20-14(21-22)10-2-1-3-11(8-10)15(23)24/h1-9H,(H,23,24).
What are the key properties of 3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzoic acid?
3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzoic acid has a molecular weight of 349.27 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzoic acid is sourced from PubChem (CID 11631641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).