4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-methylbenzoic acid;3,5-diazidobenzoic acid;4-ethynyl-2-(trifluoromethyl)benzoic acid

C44H26F6N12O10 — CID 165074055

IUPAC4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-methylbenzoic acid;3,5-diazidobenzoic acid;4-ethynyl-2-(trifluoromethyl)benzoic acid
SMILESC#Cc1ccc(C(=O)O)c(C(F)(F)F)c1.Cc1cc(-c2cn(-c3cc(C(=O)O)cc(-n4cc(-c5ccc(C(=O)O)c(C(F)(F)F)c5)nn4)c3)nn2)ccc1C(=O)O.[N-]=[N+]=Nc1cc(N=[N+]=[N-])cc(C(=O)O)c1
InChIInChI=1S/C27H17F3N6O6.C10H5F3O2.C7H4N6O2/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;1-2-6-3-4-7(9(14)15)8(5-6)10(11,12)13;8-12-10-5-1-4(7(14)15)2-6(3-5)11-13-9/h2-12H,1H3,(H,37,38)(H,39,40)(H,41,42);1,3-5H,(H,14,15);1-3H,(H,14,15)
InChIKeyTZWHEQMUTDRMFE-UHFFFAOYSA-N
MW996.75 g/mol
LogP10.26
Rot. Bonds11

About 4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-methylbenzoic acid;3,5-diazidobenzoic acid;4-ethynyl-2-(trifluoromethyl)benzoic acid

4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-methylbenzoic acid;3,5-diazidobenzoic acid;4-ethynyl-2-(trifluoromethyl)benzoic acid (PubChem CID 165074055) has the molecular formula C44H26F6N12O10 and a molecular weight of 996.75 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;3,5-diazidobenzoic acid;4-ethynyl-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-methylbenzoic acid;3,5-diazidobenzoic acid;4-ethynyl-2-(trifluoromethyl)benzoic acid
PubChem CID165074055
Molecular FormulaC44H26F6N12O10
Molecular Weight996.75 g/mol
Exact Mass996.18
IUPAC Name4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-methylbenzoic acid;3,5-diazidobenzoic acid;4-ethynyl-2-(trifluoromethyl)benzoic acid
SMILESC#Cc1ccc(C(=O)O)c(C(F)(F)F)c1.Cc1cc(-c2cn(-c3cc(C(=O)O)cc(-n4cc(-c5ccc(C(=O)O)c(C(F)(F)F)c5)nn4)c3)nn2)ccc1C(=O)O.[N-]=[N+]=Nc1cc(N=[N+]=[N-])cc(C(=O)O)c1
InChIInChI=1S/C27H17F3N6O6.C10H5F3O2.C7H4N6O2/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;1-2-6-3-4-7(9(14)15)8(5-6)10(11,12)13;8-12-10-5-1-4(7(14)15)2-6(3-5)11-13-9/h2-12H,1H3,(H,37,38)(H,39,40)(H,41,42);1,3-5H,(H,14,15);1-3H,(H,14,15)
InChIKeyTZWHEQMUTDRMFE-UHFFFAOYSA-N
XLogP10.26
TPSA345.44 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.75
LogP ≤ 510.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-Aminoprop-1-ynyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585347
3-[4-(3-Aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585439
3-[4-(2-Amino-2-oxoethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585459
3-(4-Carboxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585624
3-(4-carbamoylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid;N,N-diethylethanamine
CID 145966170
3-[4-(1-Azabicyclo[2.2.2]octan-4-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 156019395
3-(4-Aminophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585341
3-[4-(4-Hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585365
3-[4-[1-(Aminomethyl)cyclopropyl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585395
3-(4-Benzamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585463

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;3,5-diazidobenzoic acid;4-ethynyl-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-methylbenzoic acid;3,5-diazidobenzoic acid;4-ethynyl-2-(trifluoromethyl)benzoic acid (CID 165074055) is 4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-methylbenzoic acid;3,5-diazidobenzoic acid;4-ethynyl-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-methylbenzoic acid;3,5-diazidobenzoic acid;4-ethynyl-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-methylbenzoic acid;3,5-diazidobenzoic acid;4-ethynyl-2-(trifluoromethyl)benzoic acid is C#Cc1ccc(C(=O)O)c(C(F)(F)F)c1.Cc1cc(-c2cn(-c3cc(C(=O)O)cc(-n4cc(-c5ccc(C(=O)O)c(C(F)(F)F)c5)nn4)c3)nn2)ccc1C(=O)O.[N-]=[N+]=Nc1cc(N=[N+]=[N-])cc(C(=O)O)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-methylbenzoic acid;3,5-diazidobenzoic acid;4-ethynyl-2-(trifluoromethyl)benzoic acid?
The InChIKey is TZWHEQMUTDRMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N6O6.C10H5F3O2.C7H4N6O2/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;1-2-6-3-4-7(9(14)15)8(5-6)10(11,12)13;8-12-10-5-1-4(7(14)15)2-6(3-5)11-13-9/h2-12H,1H3,(H,37,38)(H,39,40)(H,41,42);1,3-5H,(H,14,15);1-3H,(H,14,15).
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;3,5-diazidobenzoic acid;4-ethynyl-2-(trifluoromethyl)benzoic acid?
4-[1-[3-carboxy-5-[4-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]triazol-4-yl]-2-methylbenzoic acid;3,5-diazidobenzoic acid;4-ethynyl-2-(trifluoromethyl)benzoic acid has a molecular weight of 996.75 g/mol, XLogP of 10.26, 11 rotatable bonds, 5 hydrogen bond donors, and 13 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;3,5-diazidobenzoic acid;4-ethynyl-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 165074055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).