3-azido-5-(trifluoromethyl)benzoic acid;3-[4-[4-butanoyl-6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-5-methylbenzoic acid

C37H26F6N10O7 — CID 164968160

IUPAC3-azido-5-(trifluoromethyl)benzoic acid;3-[4-[4-butanoyl-6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-5-methylbenzoic acid
SMILESCCCC(=O)c1cc(-c2cn(-c3cc(C)cc(C(=O)O)c3)nn2)nc(-c2cn(-c3cc(C(=O)O)cc(C(F)(F)F)c3)nn2)c1.[N-]=[N+]=Nc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C29H22F3N7O5.C8H4F3N3O2/c1-3-4-26(40)16-10-22(24-13-38(36-34-24)20-6-15(2)5-17(8-20)27(41)42)33-23(11-16)25-14-39(37-35-25)21-9-18(28(43)44)7-19(12-21)29(30,31)32;9-8(10,11)5-1-4(7(15)16)2-6(3-5)13-14-12/h5-14H,3-4H2,1-2H3,(H,41,42)(H,43,44);1-3H,(H,15,16)
InChIKeyCTGSESSIXOYADM-UHFFFAOYSA-N
MW836.67 g/mol
LogP8.63
Rot. Bonds11

About 3-azido-5-(trifluoromethyl)benzoic acid;3-[4-[4-butanoyl-6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-5-methylbenzoic acid

3-azido-5-(trifluoromethyl)benzoic acid;3-[4-[4-butanoyl-6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-5-methylbenzoic acid (PubChem CID 164968160) has the molecular formula C37H26F6N10O7 and a molecular weight of 836.67 g/mol. Its IUPAC name is 3-azido-5-(trifluoromethyl)benzoic acid;3-[4-[4-butanoyl-6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-azido-5-(trifluoromethyl)benzoic acid;3-[4-[4-butanoyl-6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-5-methylbenzoic acid
PubChem CID164968160
Molecular FormulaC37H26F6N10O7
Molecular Weight836.67 g/mol
Exact Mass836.19
IUPAC Name3-azido-5-(trifluoromethyl)benzoic acid;3-[4-[4-butanoyl-6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-5-methylbenzoic acid
SMILESCCCC(=O)c1cc(-c2cn(-c3cc(C)cc(C(=O)O)c3)nn2)nc(-c2cn(-c3cc(C(=O)O)cc(C(F)(F)F)c3)nn2)c1.[N-]=[N+]=Nc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C29H22F3N7O5.C8H4F3N3O2/c1-3-4-26(40)16-10-22(24-13-38(36-34-24)20-6-15(2)5-17(8-20)27(41)42)33-23(11-16)25-14-39(37-35-25)21-9-18(28(43)44)7-19(12-21)29(30,31)32;9-8(10,11)5-1-4(7(15)16)2-6(3-5)13-14-12/h5-14H,3-4H2,1-2H3,(H,41,42)(H,43,44);1-3H,(H,15,16)
InChIKeyCTGSESSIXOYADM-UHFFFAOYSA-N
XLogP8.63
TPSA252.04 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.67
LogP ≤ 58.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

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-Piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 139392022
3-[4-(3-Aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585439
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-(4-Hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585365
3-[4-[3-(Trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 58156582
3-(4-Piperidin-4-ylphenyl)-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 126720254
3-[1-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
CID 132211919
3-[4-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]benzoic acid
CID 132211929
3-[4-(4-Acetylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356805

Frequently Asked Questions

What is the IUPAC name of 3-azido-5-(trifluoromethyl)benzoic acid;3-[4-[4-butanoyl-6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-5-methylbenzoic acid?
The IUPAC name of 3-azido-5-(trifluoromethyl)benzoic acid;3-[4-[4-butanoyl-6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-5-methylbenzoic acid (CID 164968160) is 3-azido-5-(trifluoromethyl)benzoic acid;3-[4-[4-butanoyl-6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-5-methylbenzoic acid.
What is the SMILES notation for 3-azido-5-(trifluoromethyl)benzoic acid;3-[4-[4-butanoyl-6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-5-methylbenzoic acid?
The canonical SMILES for 3-azido-5-(trifluoromethyl)benzoic acid;3-[4-[4-butanoyl-6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-5-methylbenzoic acid is CCCC(=O)c1cc(-c2cn(-c3cc(C)cc(C(=O)O)c3)nn2)nc(-c2cn(-c3cc(C(=O)O)cc(C(F)(F)F)c3)nn2)c1.[N-]=[N+]=Nc1cc(C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-azido-5-(trifluoromethyl)benzoic acid;3-[4-[4-butanoyl-6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-5-methylbenzoic acid?
The InChIKey is CTGSESSIXOYADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N7O5.C8H4F3N3O2/c1-3-4-26(40)16-10-22(24-13-38(36-34-24)20-6-15(2)5-17(8-20)27(41)42)33-23(11-16)25-14-39(37-35-25)21-9-18(28(43)44)7-19(12-21)29(30,31)32;9-8(10,11)5-1-4(7(15)16)2-6(3-5)13-14-12/h5-14H,3-4H2,1-2H3,(H,41,42)(H,43,44);1-3H,(H,15,16).
What are the key properties of 3-azido-5-(trifluoromethyl)benzoic acid;3-[4-[4-butanoyl-6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-5-methylbenzoic acid?
3-azido-5-(trifluoromethyl)benzoic acid;3-[4-[4-butanoyl-6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-5-methylbenzoic acid has a molecular weight of 836.67 g/mol, XLogP of 8.63, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-5-(trifluoromethyl)benzoic acid;3-[4-[4-butanoyl-6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-5-methylbenzoic acid is sourced from PubChem (CID 164968160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).