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

C27H17F3N6O6 — CID 165074056

IUPAC4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2cn(-c3cc(C(=O)O)cc(-n4cc(-c5ccc(C(=O)O)c(C(F)(F)F)c5)nn4)c3)nn2)ccc1C(=O)O
InChIInChI=1S/C27H17F3N6O6/c1-13-6-14(2-4-19(13)25(39)40)22-11-35(33-31-22)17-7-16(24(37)38)8-18(10-17)36-12-23(32-34-36)15-3-5-20(26(41)42)21(9-15)27(28,29)30/h2-12H,1H3,(H,37,38)(H,39,40)(H,41,42)
InChIKeyKDEXJBDJINRZAO-UHFFFAOYSA-N
MW578.46 g/mol
LogP4.60
Rot. Bonds7

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

4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-methylbenzoic acid (PubChem CID 165074056) has the molecular formula C27H17F3N6O6 and a molecular weight of 578.46 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-methylbenzoic acid.

Molecular Properties

Compound Name4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-methylbenzoic acid
PubChem CID165074056
Molecular FormulaC27H17F3N6O6
Molecular Weight578.46 g/mol
Exact Mass578.12
IUPAC Name4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2cn(-c3cc(C(=O)O)cc(-n4cc(-c5ccc(C(=O)O)c(C(F)(F)F)c5)nn4)c3)nn2)ccc1C(=O)O
InChIInChI=1S/C27H17F3N6O6/c1-13-6-14(2-4-19(13)25(39)40)22-11-35(33-31-22)17-7-16(24(37)38)8-18(10-17)36-12-23(32-34-36)15-3-5-20(26(41)42)21(9-15)27(28,29)30/h2-12H,1H3,(H,37,38)(H,39,40)(H,41,42)
InChIKeyKDEXJBDJINRZAO-UHFFFAOYSA-N
XLogP4.60
TPSA173.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.46
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4'-carbamoyl-5-{4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl}-[1,1'-biphenyl]-3-carboxylic acid
CID 134611896
4'-(Piperidin-4-yl)-5-(4-(4-(trifluoromethyl)phenyl)-1h-1,2,3-triazol-1-yl)-[1,1'-biphenyl]-3-carboxylic acid
CID 132280527
3-[4-(3,4-Difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356790
3-[4-(4-Tert-butylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356798
3-(4-Piperidin-4-ylphenyl)-5-[4-(4-propan-2-ylphenyl)triazol-1-yl]benzoic acid
CID 135356879
3-(4-Piperidin-4-ylphenyl)-5-[4-(4-propylphenyl)triazol-1-yl]benzoic acid
CID 135356919
3-[4-(4-Methylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356965
3-(4-Piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 139392022
3-[4-(3-Azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 139392339
3-[4-(7,7-Difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 139392366
3-(4-Carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 139406866
3-[4-(3-Aminoprop-1-ynyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585347

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-methylbenzoic acid?
The IUPAC name of 4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-methylbenzoic acid (CID 165074056) is 4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-methylbenzoic 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-methylbenzoic acid?
The canonical SMILES for 4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-methylbenzoic acid is Cc1cc(-c2cn(-c3cc(C(=O)O)cc(-n4cc(-c5ccc(C(=O)O)c(C(F)(F)F)c5)nn4)c3)nn2)ccc1C(=O)O.
What is the InChIKey of 4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-methylbenzoic acid?
The InChIKey is KDEXJBDJINRZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N6O6/c1-13-6-14(2-4-19(13)25(39)40)22-11-35(33-31-22)17-7-16(24(37)38)8-18(10-17)36-12-23(32-34-36)15-3-5-20(26(41)42)21(9-15)27(28,29)30/h2-12H,1H3,(H,37,38)(H,39,40)(H,41,42).
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-methylbenzoic acid?
4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-methylbenzoic acid has a molecular weight of 578.46 g/mol, XLogP of 4.60, 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-methylbenzoic acid is sourced from PubChem (CID 165074056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).