3-[4-(2H-tetrazol-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid

C23H14F3N7O2 — CID 164585522

IUPAC3-[4-(2H-tetrazol-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(-c3nn[nH]n3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C23H14F3N7O2/c24-23(25,26)18-7-5-14(6-8-18)20-12-33(32-27-20)19-10-16(9-17(11-19)22(34)35)13-1-3-15(4-2-13)21-28-30-31-29-21/h1-12H,(H,34,35)(H,28,29,30,31)
InChIKeyKLSZNQQLGIRFGP-UHFFFAOYSA-N
MW477.41 g/mol
LogP4.50
Rot. Bonds5

About 3-[4-(2H-tetrazol-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid

3-[4-(2H-tetrazol-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 164585522) has the molecular formula C23H14F3N7O2 and a molecular weight of 477.41 g/mol. Its IUPAC name is 3-[4-(2H-tetrazol-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(2H-tetrazol-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
PubChem CID164585522
Molecular FormulaC23H14F3N7O2
Molecular Weight477.41 g/mol
Exact Mass477.12
IUPAC Name3-[4-(2H-tetrazol-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(-c3nn[nH]n3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C23H14F3N7O2/c24-23(25,26)18-7-5-14(6-8-18)20-12-33(32-27-20)19-10-16(9-17(11-19)22(34)35)13-1-3-15(4-2-13)21-28-30-31-29-21/h1-12H,(H,34,35)(H,28,29,30,31)
InChIKeyKLSZNQQLGIRFGP-UHFFFAOYSA-N
XLogP4.50
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2H-tetrazol-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-(2H-tetrazol-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (CID 164585522) is 3-[4-(2H-tetrazol-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(2H-tetrazol-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(2H-tetrazol-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is O=C(O)c1cc(-c2ccc(-c3nn[nH]n3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1.
What is the InChIKey of 3-[4-(2H-tetrazol-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is KLSZNQQLGIRFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N7O2/c24-23(25,26)18-7-5-14(6-8-18)20-12-33(32-27-20)19-10-16(9-17(11-19)22(34)35)13-1-3-15(4-2-13)21-28-30-31-29-21/h1-12H,(H,34,35)(H,28,29,30,31).
What are the key properties of 3-[4-(2H-tetrazol-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
3-[4-(2H-tetrazol-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 477.41 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2H-tetrazol-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 164585522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).