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

C24H22N6O2 — CID 135356723

IUPAC3-(4-piperidin-4-ylphenyl)-5-(4-pyrazin-2-yltriazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3cnccn3)nn2)c1
InChIInChI=1S/C24H22N6O2/c31-24(32)20-11-19(17-3-1-16(2-4-17)18-5-7-25-8-6-18)12-21(13-20)30-15-23(28-29-30)22-14-26-9-10-27-22/h1-4,9-15,18,25H,5-8H2,(H,31,32)
InChIKeyIFTJITSFPMCWIG-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.56
Rot. Bonds5

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

3-(4-piperidin-4-ylphenyl)-5-(4-pyrazin-2-yltriazol-1-yl)benzoic acid (PubChem CID 135356723) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 3-(4-piperidin-4-ylphenyl)-5-(4-pyrazin-2-yltriazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-piperidin-4-ylphenyl)-5-(4-pyrazin-2-yltriazol-1-yl)benzoic acid
PubChem CID135356723
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name3-(4-piperidin-4-ylphenyl)-5-(4-pyrazin-2-yltriazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3cnccn3)nn2)c1
InChIInChI=1S/C24H22N6O2/c31-24(32)20-11-19(17-3-1-16(2-4-17)18-5-7-25-8-6-18)12-21(13-20)30-15-23(28-29-30)22-14-26-9-10-27-22/h1-4,9-15,18,25H,5-8H2,(H,31,32)
InChIKeyIFTJITSFPMCWIG-UHFFFAOYSA-N
XLogP3.56
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(4-piperidin-4-ylphenyl)-5-(4-pyrazin-2-yltriazol-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4'-carbamoyl-5-{4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl}-[1,1'-biphenyl]-3-carboxylic acid
CID 134611896
ER-34617
CID 9907650
1H-Indole-6-carboxylic acid, 3-cyclohexyl-2-(2-pyridinyl)-
CID 514285
4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quinoxalin-2-yl)-1H-pyrrol-3-yl]-benzoic acid
CID 10643199
2-phenyl-3-(4-pyridyl)-5-[(4-carboxy)phenyl]-1H-pyrrole
CID 44323661
4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoic acid
CID 45487437
4-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305819
2-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305917
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-piperidin-4-ylphenyl)-5-(4-pyrazin-2-yltriazol-1-yl)benzoic acid?
The IUPAC name of 3-(4-piperidin-4-ylphenyl)-5-(4-pyrazin-2-yltriazol-1-yl)benzoic acid (CID 135356723) is 3-(4-piperidin-4-ylphenyl)-5-(4-pyrazin-2-yltriazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(4-piperidin-4-ylphenyl)-5-(4-pyrazin-2-yltriazol-1-yl)benzoic acid?
The canonical SMILES for 3-(4-piperidin-4-ylphenyl)-5-(4-pyrazin-2-yltriazol-1-yl)benzoic acid is O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3cnccn3)nn2)c1.
What is the InChIKey of 3-(4-piperidin-4-ylphenyl)-5-(4-pyrazin-2-yltriazol-1-yl)benzoic acid?
The InChIKey is IFTJITSFPMCWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c31-24(32)20-11-19(17-3-1-16(2-4-17)18-5-7-25-8-6-18)12-21(13-20)30-15-23(28-29-30)22-14-26-9-10-27-22/h1-4,9-15,18,25H,5-8H2,(H,31,32).
What are the key properties of 3-(4-piperidin-4-ylphenyl)-5-(4-pyrazin-2-yltriazol-1-yl)benzoic acid?
3-(4-piperidin-4-ylphenyl)-5-(4-pyrazin-2-yltriazol-1-yl)benzoic acid has a molecular weight of 426.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperidin-4-ylphenyl)-5-(4-pyrazin-2-yltriazol-1-yl)benzoic acid is sourced from PubChem (CID 135356723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).