3-[4-(5-bromothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid

C24H21BrN4O2S — CID 135357364

IUPAC3-[4-(5-bromothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(Br)s3)nn2)c1
InChIInChI=1S/C24H21BrN4O2S/c25-23-6-5-22(32-23)21-14-29(28-27-21)20-12-18(11-19(13-20)24(30)31)16-3-1-15(2-4-16)17-7-9-26-10-8-17/h1-6,11-14,17,26H,7-10H2,(H,30,31)
InChIKeyPMNCBJQDLABIHY-UHFFFAOYSA-N
MW509.43 g/mol
LogP5.59
Rot. Bonds5

About 3-[4-(5-bromothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid

3-[4-(5-bromothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid (PubChem CID 135357364) has the molecular formula C24H21BrN4O2S and a molecular weight of 509.43 g/mol. Its IUPAC name is 3-[4-(5-bromothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid.

Molecular Properties

Compound Name3-[4-(5-bromothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
PubChem CID135357364
Molecular FormulaC24H21BrN4O2S
Molecular Weight509.43 g/mol
Exact Mass508.06
IUPAC Name3-[4-(5-bromothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(Br)s3)nn2)c1
InChIInChI=1S/C24H21BrN4O2S/c25-23-6-5-22(32-23)21-14-29(28-27-21)20-12-18(11-19(13-20)24(30)31)16-3-1-15(2-4-16)17-7-9-26-10-8-17/h1-6,11-14,17,26H,7-10H2,(H,30,31)
InChIKeyPMNCBJQDLABIHY-UHFFFAOYSA-N
XLogP5.59
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-5-{4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl}benzoic acid
CID 134611895
3-[4-(5-Chlorothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356876
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-(4-Bromophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135357071
3-[5-(3-Aminopropylsulfamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 145965286
3-[4-(3-Aminopropylcarbamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 145977176
3-[5-(4-Hydroxybutylsulfamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 145964225
3-[5-[3-[(2-Methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 145965747
3-[5-(2-Aminoethylsulfamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 145965887
3-(5-Piperazin-1-ylsulfonylthiophen-2-yl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 145968000

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The IUPAC name of 3-[4-(5-bromothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid (CID 135357364) is 3-[4-(5-bromothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid.
What is the SMILES notation for 3-[4-(5-bromothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The canonical SMILES for 3-[4-(5-bromothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid is O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(Br)s3)nn2)c1.
What is the InChIKey of 3-[4-(5-bromothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The InChIKey is PMNCBJQDLABIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O2S/c25-23-6-5-22(32-23)21-14-29(28-27-21)20-12-18(11-19(13-20)24(30)31)16-3-1-15(2-4-16)17-7-9-26-10-8-17/h1-6,11-14,17,26H,7-10H2,(H,30,31).
What are the key properties of 3-[4-(5-bromothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
3-[4-(5-bromothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid has a molecular weight of 509.43 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid is sourced from PubChem (CID 135357364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).