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

C27H14F6N6O6 — CID 155446241

IUPAC4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(-n2cc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)cc(-n2cc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C27H14F6N6O6/c28-26(29,30)19-7-12(1-3-17(19)24(42)43)21-10-38(36-34-21)15-5-14(23(40)41)6-16(9-15)39-11-22(35-37-39)13-2-4-18(25(44)45)20(8-13)27(31,32)33/h1-11H,(H,40,41)(H,42,43)(H,44,45)
InChIKeyGTPJZSQZNQSVJY-UHFFFAOYSA-N
MW632.43 g/mol
LogP5.31
Rot. Bonds7

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

4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 155446241) has the molecular formula C27H14F6N6O6 and a molecular weight of 632.43 g/mol. Its IUPAC name is 4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID155446241
Molecular FormulaC27H14F6N6O6
Molecular Weight632.43 g/mol
Exact Mass632.09
IUPAC Name4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(-n2cc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)cc(-n2cc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C27H14F6N6O6/c28-26(29,30)19-7-12(1-3-17(19)24(42)43)21-10-38(36-34-21)15-5-14(23(40)41)6-16(9-15)39-11-22(35-37-39)13-2-4-18(25(44)45)20(8-13)27(31,32)33/h1-11H,(H,40,41)(H,42,43)(H,44,45)
InChIKeyGTPJZSQZNQSVJY-UHFFFAOYSA-N
XLogP5.31
TPSA173.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.43
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid (CID 155446241) is 4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid is O=C(O)c1cc(-n2cc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)cc(-n2cc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)c1.
What is the InChIKey of 4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is GTPJZSQZNQSVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14F6N6O6/c28-26(29,30)19-7-12(1-3-17(19)24(42)43)21-10-38(36-34-21)15-5-14(23(40)41)6-16(9-15)39-11-22(35-37-39)13-2-4-18(25(44)45)20(8-13)27(31,32)33/h1-11H,(H,40,41)(H,42,43)(H,44,45).
What are the key properties of 4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid?
4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 632.43 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155446241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).