3-(4-piperidin-4-ylphenyl)-5-(4-thiophen-2-yltriazol-1-yl)benzoic acid

C24H22N4O2S — CID 126720435

IUPAC3-(4-piperidin-4-ylphenyl)-5-(4-thiophen-2-yltriazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3cccs3)nn2)c1
InChIInChI=1S/C24H22N4O2S/c29-24(30)20-12-19(17-5-3-16(4-6-17)18-7-9-25-10-8-18)13-21(14-20)28-15-22(26-27-28)23-2-1-11-31-23/h1-6,11-15,18,25H,7-10H2,(H,29,30)
InChIKeyMRNNJVZWMRTENT-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.83
Rot. Bonds5

About 3-(4-piperidin-4-ylphenyl)-5-(4-thiophen-2-yltriazol-1-yl)benzoic acid

3-(4-piperidin-4-ylphenyl)-5-(4-thiophen-2-yltriazol-1-yl)benzoic acid (PubChem CID 126720435) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-(4-piperidin-4-ylphenyl)-5-(4-thiophen-2-yltriazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-piperidin-4-ylphenyl)-5-(4-thiophen-2-yltriazol-1-yl)benzoic acid
PubChem CID126720435
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name3-(4-piperidin-4-ylphenyl)-5-(4-thiophen-2-yltriazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3cccs3)nn2)c1
InChIInChI=1S/C24H22N4O2S/c29-24(30)20-12-19(17-5-3-16(4-6-17)18-7-9-25-10-8-18)13-21(14-20)28-15-22(26-27-28)23-2-1-11-31-23/h1-6,11-15,18,25H,7-10H2,(H,29,30)
InChIKeyMRNNJVZWMRTENT-UHFFFAOYSA-N
XLogP4.83
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.83
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
5-Phenyl-3-[3-(p-tolyl)triazol-4-yl]thiophene-2-carboxylic acid
CID 49862997
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-(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-(5-Bromothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135357364
3-(4-Piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 139392022
3-[4-(Piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585437

Frequently Asked Questions

What is the IUPAC name of 3-(4-piperidin-4-ylphenyl)-5-(4-thiophen-2-yltriazol-1-yl)benzoic acid?
The IUPAC name of 3-(4-piperidin-4-ylphenyl)-5-(4-thiophen-2-yltriazol-1-yl)benzoic acid (CID 126720435) is 3-(4-piperidin-4-ylphenyl)-5-(4-thiophen-2-yltriazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(4-piperidin-4-ylphenyl)-5-(4-thiophen-2-yltriazol-1-yl)benzoic acid?
The canonical SMILES for 3-(4-piperidin-4-ylphenyl)-5-(4-thiophen-2-yltriazol-1-yl)benzoic acid is O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3cccs3)nn2)c1.
What is the InChIKey of 3-(4-piperidin-4-ylphenyl)-5-(4-thiophen-2-yltriazol-1-yl)benzoic acid?
The InChIKey is MRNNJVZWMRTENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c29-24(30)20-12-19(17-5-3-16(4-6-17)18-7-9-25-10-8-18)13-21(14-20)28-15-22(26-27-28)23-2-1-11-31-23/h1-6,11-15,18,25H,7-10H2,(H,29,30).
What are the key properties of 3-(4-piperidin-4-ylphenyl)-5-(4-thiophen-2-yltriazol-1-yl)benzoic acid?
3-(4-piperidin-4-ylphenyl)-5-(4-thiophen-2-yltriazol-1-yl)benzoic acid has a molecular weight of 430.53 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperidin-4-ylphenyl)-5-(4-thiophen-2-yltriazol-1-yl)benzoic acid is sourced from PubChem (CID 126720435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).